AG000MST

1248541-63-0 | Benzoic acid, 2,3-diamino-5-bromo-, methyl ester

AG000MST

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CAS Number	1248541-63-0
Catalog Number	AG000MST(AGN-PC-0WANFH)
Chemical Name	Benzoic acid, 2,3-diamino-5-bromo-, methyl ester
IUPAC Name	methyl 2,3-diamino-5-bromobenzoate
InChI	InChI=1S/C8H9BrN2O2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,10-11H2,1H3
InChI Key	GBHLKSOAANWXOZ-UHFFFAOYSA-N
MDL Number	MFCD20037660
Molecular Formula	C8H9BrN2O2
Molecular Weight	245.0733
SMILES	NC1=C(C(=O)OC)C=C(C=C1N)Br
Synonyms	methyl 2,3-diamino-5-bromobenzoate, 1248541-63-0, 2,3-Diamino-5-bromobenzoic acid methyl ester, AK162829, Benzoic acid, 2,3-diamino-5-bromo-, methyl ester, SCHEMBL505336, GBHLKSOAANWXOZ-UHFFFAOYSA-N, MFCD20037660, AKOS024255962, ZINC113982034, DS-7915, FCH1362571, OR400398, CS-0028765, Benzoicacid,2,3-diamino-5-bromo-,methylester, 2,3-Diamino-5-bromo-benzoic acid methyl ester,

Complexity	201
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	243.985g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	245.076g/mol
Monoisotopic Mass	243.985g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	78.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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