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Home Other Building Blocks 9-Amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

9-Amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

CAS No.:
328546-66-3
Catalog Number:
AG0038TO
Molecular Formula:
C9H11N3O
Molecular Weight:
177.2031
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Product Description
Catalog Number:
AG0038TO
Chemical Name:
9-Amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CAS Number:
328546-66-3
Molecular Formula:
C9H11N3O
Molecular Weight:
177.2031
MDL Number:
MFCD03265458
IUPAC Name:
9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
InChI:
InChI=1S/C9H11N3O/c10-7-3-1-2-6-8(7)11-4-5-12-9(6)13/h1-3,11H,4-5,10H2,(H,12,13)
InChI Key:
XVHVPDMTBPMQAQ-UHFFFAOYSA-N
SMILES:
O=C1NCCNc2c1cccc2N
Properties
Complexity:
207  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.09g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
177.207g/mol
Monoisotopic Mass:
177.09g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3  
Literature
Title Journal
Design and synthesis of poly(ADP-ribose) polymerase-1 (PARP-1) inhibitors. Part 4: biological evaluation of imidazobenzodiazepines as potent PARP-1 inhibitors for treatment of ischemic injuries. Bioorganic & medicinal chemistry 20030815
Properties