2-Amino-4-bromo-3-fluorobenzoic Acid - CAS 1416013-62-1

Name: 2-Amino-4-bromo-3-fluorobenzoic Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB009199
Product Name:	2-Amino-4-bromo-3-fluorobenzoic Acid
CAS:	1416013-62-1
Synonyms:	2-amino-4-bromo-3-fluorobenzoic acid; 2-amino-4-bromo-3-fluorobenzoic acid

Technical Data

IUPAC Name:	2-amino-4-bromo-3-fluorobenzoic acid
Description:	2-Amino-4-bromo-3-fluorobenzoic Acid (CAS# 1416013-62-1) is used in preparation of Quinazoline compounds as KRAS modulators and antitumor agents.
Molecular Weight:	234.02
Molecular Formula:	C7H5BrFNO2
Canonical SMILES:	C1=CC(=C(C(=C1C(=O)O)N)F)Br
InChI:	InChI=1S/C7H5BrFNO2/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2H,10H2,(H,11,12)
InChI Key:	SFRJQFICUQFDFU-UHFFFAOYSA-N
Appearance:	Solid
Storage:	Keep in dark place, Inert atmosphere, 2-8 °C
LogP:	2.44980

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021211864-A1	Fused tricyclic kras inhibitors	20200416
US-2021230162-A1	Spiro compounds as inhibitors of kras	20200120
WO-2021150613-A1	Spiro compounds as inhibitors of kras	20200120
US-2021269434-A1	Tricyclic compounds as inhibitors of kras	20200110
WO-2021127404-A1	Tricyclic pyridones and pyrimidones	20191220

Complexity:	190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	232.94877
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	232.94877
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1