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3，5-Bis((tert-butoxycarbonyl)amino)benzoic acid - ≥97%, high purity , CAS No.133887-83-9

COA

Grade & Purity:

≥97%

Cas Number: 133887-83-9
Molecular Weight: 352.39
PubChem CID: 1501844

In stock

Item Number

B699524

Grouped product items
SKU	Size	Availability	Price	Qty
B699524-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$145.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Phenylcarbamic acid esters

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylcarbamic acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Phenylcarbamic acid esters
Alternative Parents	Benzoic acids Benzoyl derivatives Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylcarbamic acid ester - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
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	3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
INCHI	InChI=1S/C17H24N2O6/c1-16(2,3)24-14(22)18-11-7-10(13(20)21)8-12(9-11)19-15(23)25-17(4,5)6/h7-9H,1-6H3,(H,18,22)(H,19,23)(H,20,21)
InChIKey	SSZRVVHPLPWQCW-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)OC(C)(C)C
Isomeric SMILES	CC(C)(C)OC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)OC(C)(C)C
PubChem CID	1501844
Molecular Weight	352.39

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	352.400 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	352.163 Da
Monoisotopic Mass	352.163 Da
Topological Polar Surface Area	114.000 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	468.000
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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