5-Amino-2-methylbenzoic acid - CAS 2840-04-2

Name: 5-Amino-2-methylbenzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	5-amino-2-methylbenzoic acid
Description:	5-Amino-2-methylbenzoic acid (CAS# 2840-04-2) is used as a reagent in synthesis of several organic compounds including that of dihydroxylphenyl amides which are Hsp90 inhibitors. Also used in synthesis of a series of 2,5-diaminopyrimidine inhibitors of bruton's tyrosine kinase with potential for use in cancer drug development.
Molecular Weight:	151.16
Molecular Formula:	C8H9NO2
Canonical SMILES:	CC1=C(C=C(C=C1)N)C(=O)O
InChI:	InChI=1S/C8H9NO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChI Key:	FSXVZWAWYKMFMX-UHFFFAOYSA-N
Boiling Point:	348.8 °C at 760 mmHg
Melting Point:	194-199 °C
Purity:	98 %
Density:	1.254 g/cm³
MDL:	MFCD06208351
LogP:	1.85660

GHS Hazard Statement:	H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021211784-A2	Method of treating coronavirus infections	20200415
WO-2021155194-A1	Therapeutic peptides	20200129
WO-2021097256-A1	Cxcr4 antagonist peptides	20191114
WO-2021081110-A2	Peptides and use thereof	20191022
WO-2021030687-A1	Therapeutic peptides	20190815

Complexity:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.063328530
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	151.063328530
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1