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3,3'-Disulfanediyldibenzoic acid - 98%, high purity , CAS No.1227-49-2

COA COA
    Grade & Purity:
  • ≥98%
In stock
Item Number
D586688
Grouped product items
SKU Size
Availability
 Price Qty
D586688-1g
1g
2
$106.90
D586688-5g
5g
1
$477.90
D586688-25g
25g
Available within 4-8 weeks(?)
Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!
$2,145.90
Wish List
Bulk Order  SDS  DATASHEET  Specification Sheet

Basic Description

Synonyms Benzoicacid, 3,3'-dithiobis- | AKOS015898874 | AKOS015969034 | F9995-1162 | SCHEMBL69064 | YSCK0325 | NCIStruc1_001350 | VU0549435-1 | CCG-36658 | 3 pound not3 inverted exclamation mark -Dicarboxylic diphenyl disulfide | J-004849 | 3-[(3-carboxyphenyl)dis
Specifications & Purity ≥98%
Storage Temp Store at -20°C,Desiccated
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Benzenoids
Class Benzene and substituted derivatives
Subclass Benzoic acids and derivatives
Intermediate Tree Nodes Sulfanylbenzoic acids and derivatives - M-sulfanylbenzoic acids and derivatives
Direct Parent M-sulfanylbenzoic acids
Alternative Parents Benzoic acids  Benzoyl derivatives  Dicarboxylic acids and derivatives  Organic disulfides  Sulfenyl compounds  Carboxylic acids  Organooxygen compounds  Organic oxides  Hydrocarbon derivatives  
Molecular Framework Aromatic homomonocyclic compounds
Substituents M-sulfanylbenzoic acid - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Organic disulfide - Sulfenyl compound - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
Description This compound belongs to the class of organic compounds known as m-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 3, respectively.
External Descriptors Not available

Associated Targets(Human)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
A498 (42825 Activities)
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ACHN (49357 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CAKI-1 (44928 Activities)
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CCRF-CEM (65223 Activities)
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COLO 205 (50209 Activities)
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DU-145 (51482 Activities)
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HL-60 (67320 Activities)
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HT-29 (80576 Activities)
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K562 (73714 Activities)
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KM12 (47707 Activities)
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M14 (47487 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MOLT-4 (49676 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
OVCAR-3 (48710 Activities)
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OVCAR-4 (44535 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
OVCAR-5 (45555 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
OVCAR-8 (47708 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PC-3 (62116 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
RPMI-8226 (44974 Activities)
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RXF 393 (41971 Activities)
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SF-295 (48000 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SK-MEL-2 (46422 Activities)
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SK-MEL-28 (48833 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SK-MEL-5 (47095 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SK-OV-3 (52876 Activities)
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SN12C (47755 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SNB-19 (46794 Activities)
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TK-10 (45540 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
U-251 (51189 Activities)
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UACC-257 (46019 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
UACC-62 (47335 Activities)
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UO-31 (46270 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
786-0 (47912 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
A549 (127892 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI/ADR-RES (33767 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
T47D (39041 Activities)
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EKVX (44102 Activities)
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NCI-H322M (45589 Activities)
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HCT-116 (91556 Activities)
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HOP-92 (41141 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H460 (60772 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SF-268 (49410 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
IGROV-1 (47897 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
LOX IMVI (44321 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HOP-62 (47048 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MDA-MB-435 (38290 Activities)
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Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name 3-[(3-carboxyphenyl)disulfanyl]benzoic acid
INCHI InChI=1S/C14H10O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKey GFUOAUHUTVPUIJ-UHFFFAOYSA-N
Smiles C1=CC(=CC(=C1)SSC2=CC=CC(=C2)C(=O)O)C(=O)O
Isomeric SMILES C1=CC(=CC(=C1)SSC2=CC=CC(=C2)C(=O)O)C(=O)O
Alternate CAS 1227-49-2
NSC Number 113997
Molecular Weight 306.36
Reaxy-Rn 2147680
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2147680&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

3 results found

Lot Number Certificate Type Date Item
H2301515 Certificate of Analysis Jul 07, 2023 D586688
H2301530 Certificate of Analysis Jul 07, 2023 D586688
H2301523 Certificate of Analysis Jul 07, 2023 D586688

Chemical and Physical Properties

Molecular Weight 306.400 g/mol
XLogP3 3.100
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 6
Rotatable Bond Count 5
Exact Mass 306.002 Da
Monoisotopic Mass 306.002 Da
Topological Polar Surface Area 125.000 Ų
Heavy Atom Count 20
Formal Charge 0
Complexity 327.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Solution Calculators

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