2-Amino-4-bromobenzonitrile - CAS 304858-65-9

Catalog:	BB020618
Product Name:	2-Amino-4-bromobenzonitrile
CAS:	304858-65-9
Synonyms:	2-amino-4-bromobenzonitrile; 2-amino-4-bromobenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-amino-4-bromobenzonitrile
Description:	2-Amino-4-bromobenxonitrile can be used to synthesize IRAK4 inhibitors to treat autoimmune diseases or cancers.
Molecular Weight:	197.03
Molecular Formula:	C7H5BrN2
Canonical SMILES:	C1=CC(=C(C=C1Br)N)C#N
InChI:	InChI=1S/C7H5BrN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
InChI Key:	PWJBXJQMHYIRKI-UHFFFAOYSA-N
Boiling Point:	317.8 °C at 760 mmHg
Density:	1.68 g/cm³
MDL:	MFCD08752638
LogP:	2.48418

Publication Number	Title	Priority Date
WO-2021158498-A1	Tricyclic heteroaryl compounds useful as irak4 inhibitors	20200203
WO-2021028382-A1	[1,2,4]triazolo[1,5-c]quinazolin-5-amines	20190812
WO-2020243178-A1	Heterocyclic compounds as prmt5 inhibitors	20190530
CN-111777613-A	Preparation and application of pyrimidinedione indole and pyridone indole compounds	20190403
WO-2020112706-A1	7-, 8-, and 10-SUBSTITUTED AMINO TRIAZOLO QUINAZOLINE DERIVATIVES AS ADENOSINE RECEPTOR ANTAGONISTS, PHARMACEUTICAL COMPOSITIONS AND THEIR USE	20181130

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GHS Hazard Statement:	H302 (100%): 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

Complexity:	160
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.96361
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	195.96361
Rotatable Bond Count:	0
Topological Polar Surface Area:	49.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2