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1,2,3,4-Tetrahydrobenzo[e][1,4]diazepin-5-one

1,2,3,4-Tetrahydrobenzo[e][1,4]diazepin-5-one - CAS 28544-83-4

Catalog:	BB019874
Product Name:	1,2,3,4-Tetrahydrobenzo[e][1,4]diazepin-5-one
CAS:	28544-83-4
Synonyms:	1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one; 1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

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Computed Properties

IUPAC Name:	1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
Description:	1,2,3,4-Tetrahydrobenzo[e][1,4]diazepin-5-one (CAS# 28544-83-4) is a useful research chemical.
Molecular Weight:	162.19
Molecular Formula:	C9H10N2O
Canonical SMILES:	C1CNC(=O)C2=CC=CC=C2N1
InChI:	InChI=1S/C9H10N2O/c12-9-7-3-1-2-4-8(7)10-5-6-11-9/h1-4,10H,5-6H2,(H,11,12)
InChI Key:	WCNVOWWRJIZZKA-UHFFFAOYSA-N
Boiling Point:	376.1 °C at 760 mmHg
Density:	1.137 g/cm³
LogP:	1.71670

Publication Number	Title	Priority Date
KR-20210039968-A	Bicyclic compound and use thereof	20191002
WO-2021066578-A1	Bicyclic compound and use thereof	20191002
KR-20210039666-A	Bicyclic compound and use thereof	20191002
US-2021154188-A1	Alk5 inhibitors, conjugates, and uses thereof	20180402
AU-2018356556-A1	New alcoxyamino derivatives for treating pain and pain related conditions	20171027

PMID	Publication Date	Title	Journal
11277802	20010405	Design and synthesis of novel scaffolds for drug discovery: hybrids of beta-D-glucose with 1,2,3,4-tetrahydrobenzo[e][1,4]diazepin-5-one, the corresponding 1-oxazepine, and 2- and 4-pyridyldiazepines	Organic letters

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Carbonyl Compounds

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.079312947
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	162.079312947
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1