2-amino-isophthalic acid monomethyl ester - CAS 253120-47-7

Catalog:	BB018853
Product Name:	2-amino-isophthalic acid monomethyl ester
CAS:	253120-47-7
Synonyms:	2-amino-3-methoxycarbonylbenzoic acid; 2-amino-3-methoxycarbonylbenzoic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-amino-3-methoxycarbonylbenzoic acid
Description:	2-amino-isophthalic acid monomethyl ester (CAS# 253120-47-7) is a useful research chemical.
Molecular Weight:	195.17
Molecular Formula:	C9H9NO4
Canonical SMILES:	COC(=O)C1=CC=CC(=C1N)C(=O)O
InChI:	InChI=1S/C9H9NO4/c1-14-9(13)6-4-2-3-5(7(6)10)8(11)12/h2-4H,10H2,1H3,(H,11,12)
InChI Key:	UXQCFHRNRAGKOY-UHFFFAOYSA-N
Boiling Point:	370.4 ℃ at 760 mmHg
Melting Point:	160 ℃
Purity:	95 %
Density:	1.373 g/cm³
MDL:	MFCD06200897
LogP:	1.33480

Publication Number	Title	Priority Date
EP-3619205-A1	Inhibitors of human immunodeficiency virus replication	20170502
TW-201906834-A	Inhibitor of human immunodeficiency virus replication	20170502
WO-2018203235-A1	Inhibitors of human immunodeficiency virus replication	20170502
JP-2020518601-A	Inhibitors of human immunodeficiency virus replication	20170502
US-10954252-B1	Inhibitors of human immunodeficiency virus replication	20170502

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Related Functional Groups

Carbonyl Compounds

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[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1035840-45-9]
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[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

GHS Hazard Statement:	H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.05315777
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	195.05315777
Rotatable Bond Count:	3
Topological Polar Surface Area:	89.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1