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tert-butyl 6,6-difluoro-1,4-diazepane-1-carboxylate - 97%, high purity , CAS No.1166820-07-0

COA

Grade & Purity:

≥97%

Cas Number: 1166820-07-0
Molecular Weight: 236.25
EC Number: 839-527-3
MDL number: MFCD17015572
PubChem CID: 56924440

In stock

Item Number

T627077

Grouped product items
SKU	Size	Availability	Price
T627077-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$194.90
T627077-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$311.90
T627077-500mg	500mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$519.90
T627077-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$779.90
T627077-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,901.90

Basic Description

Synonyms	EN300-1654216 \| SCHEMBL2264531 \| CS-0112801 \| DTXSID50718845 \| SY014262 \| tert-butyl 6,6-difluoro-1,4-diazepane-1-carboxylate \| AM805713 \| A935133 \| 1166820-07-0 \| 1H-1,4-Diazepine-1-carboxylic acid, 6,6-difluorohexahydro-, 1,1-dimethylethyl ester \| 6,6-D
Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazepanes
    - Subclass 1,4-diazepanes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazepanes
Subclass	1,4-diazepanes
Intermediate Tree Nodes	Not available
Direct Parent	1,4-diazepanes
Alternative Parents	Carbamate esters Tertiary amines Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	1,4-diazepane - Carbamic acid ester - Tertiary amine - Secondary aliphatic amine - Secondary amine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1,4-diazepanes. These are diazepanes having the two nitrogen atoms at position 1 and 4 of the diazepane ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	tert-butyl 6,6-difluoro-1,4-diazepane-1-carboxylate
INCHI	InChI=1S/C10H18F2N2O2/c1-9(2,3)16-8(15)14-5-4-13-6-10(11,12)7-14/h13H,4-7H2,1-3H3
InChIKey	QELRSCXQUXCUED-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)N1CCNCC(C1)(F)F
Isomeric SMILES	CC(C)(C)OC(=O)N1CCNCC(C1)(F)F
Alternate CAS	1166820-07-0
PubChem CID	56924440
Molecular Weight	236.25

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	236.260 g/mol
XLogP3	1.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	236.134 Da
Monoisotopic Mass	236.134 Da
Topological Polar Surface Area	41.600 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	264.000
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

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