Methyl 3-Amino-4-bromobenzoate - CAS 46064-79-3

Name: Methyl 3-Amino-4-bromobenzoate
Brand: BOC Sciences
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Catalog:	BB026069
Product Name:	Methyl 3-Amino-4-bromobenzoate
CAS:	46064-79-3
Synonyms:	3-amino-4-bromobenzoic acid methyl ester; methyl 3-amino-4-bromobenzoate

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Computed Properties

IUPAC Name:	methyl 3-amino-4-bromobenzoate
Description:	Methyl 3-Amino-4-bromobenzoate (CAS# 46064-79-3) is a useful research chemical.
Molecular Weight:	230.06
Molecular Formula:	C8H8BrNO2
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)Br)N
InChI:	InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
InChI Key:	GPMSTDWXXKAKCT-UHFFFAOYSA-N
Boiling Point:	337 °C at 760 mmHg
Density:	1.578 g/cm³
MDL:	MFCD00553090
LogP:	2.39910

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GHS Hazard Statement:	H302 (50%): 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-2021178488-A1	Eif4e inhibitors and uses thereof	20200303
WO-2021143923-A1	Boronic acid derivatives	20200119
US-2021228562-A1	Irak degraders and uses thereof	20191217
WO-2021127190-A1	Irak degraders and uses thereof	20191217
WO-2021127283-A2	Irak degraders and uses thereof	20191217

Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.97384
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	228.97384
Rotatable Bond Count:	2
Topological Polar Surface Area:	52.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8