Diazepam Impurity 3

CAT: 1596-AR-D06894-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D06894-02Size:25 Units

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CAS Number

176796-46-6

Molecular Formula

C17H17ClN2O2

Molecular Weight

316.79

API Name

Diazepam

Chemical Information

N-[[5-Chloro-2-(methylamino)phenyl]phenylmethylene]glycine Methyl Ester

CAS Number	176796-46-6
PubChem CID	101995891
IUPAC Name	methyl 2-[[[5-chloro-2-(methylamino)phenyl]-phenylmethylidene]amino]acetate
Molecular Formula	C17H17ClN2O2
Molecular Weight	316.8
XLogP	4.1
Topological Polar Surface Area	50.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	22
Formal Charge	0
Complexity	394

SMILES

CNC1=C(C=C(C=C1)Cl)C(=NCC(=O)OC)C2=CC=CC=C2

InChI

InChI=1S/C17H17ClN2O2/c1-19-15-9-8-13(18)10-14(15)17(20-11-16(21)22-2)12-6-4-3-5-7-12/h3-10,19H,11H2,1-2H3

InChIKey

RUKFPBKCDWGOLP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 176796-46-6

CID: 101995891

Formula: C17H17ClN2O2

MW: 316.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	316.8
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	316.0978555
Monoisotopic Mass	316.0978555
Topological Polar Surface Area	50.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	394
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes