SKF 81297 hydrobromide

CAT: 0024-sc-204283BSize: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-204283BSize:5 mg

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CAS Number

71636-61-8

Chemical Information

SK&F 81297

9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is a benzazepine.

CAS Number	71636-61-8
PubChem CID	1218
IUPAC Name	9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Molecular Formula	C16H16ClNO2
Molecular Weight	289.75
XLogP	2.7
Topological Polar Surface Area	52.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	20
Formal Charge	0
Complexity	322

SMILES

C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3

InChI

InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2

InChIKey

GHWJEDJMOVUXEC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 71636-61-8

CID: 1218

Formula: C16H16ClNO2

MW: 289.75

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	289.75
XLogP3	2.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	289.0869564
Monoisotopic Mass	289.0869564
Topological Polar Surface Area	52.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	322
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes