5-Bromo-1,3-dihydrobenzoimidazol-2-one - CAS 39513-26-3

Catalog:	BB024010
Product Name:	5-Bromo-1,3-dihydrobenzoimidazol-2-one
CAS:	39513-26-3
Synonyms:	5-bromo-1,3-dihydrobenzimidazol-2-one; 5-bromo-1,3-dihydrobenzimidazol-2-one

Technical Data

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Computed Properties

IUPAC Name:	5-bromo-1,3-dihydrobenzimidazol-2-one
Description:	5-Bromo-1,3-dihydrobenzoimidazol-2-one (CAS# 39513-26-3) is a useful research chemical.
Molecular Weight:	213.03
Molecular Formula:	C7H5BrN2O
Canonical SMILES:	C1=CC2=C(C=C1Br)NC(=O)N2
InChI:	InChI=1S/C7H5BrN2O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
InChI Key:	VWIGEYVTDXNDHV-UHFFFAOYSA-N
Boiling Point:	180.016 °C at 760 mmHg
Density:	1.728 g/cm³
MDL:	MFCD01893032
LogP:	1.61870

Publication Number	Title	Priority Date
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CN-110003171-B	Small molecule reversible BTK inhibitor for treating rheumatoid arthritis	20190412
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Related Functional Groups

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	185
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.95853
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	211.95853
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8