Diazepam Impurity 4

CAT: 1596-AR-D06895-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D06895-02Size:25 Units

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CAS Number

5606-40-6

Synonyms

4-Chloro-2- (imino (phenyl) methyl) -N-methylaniline

Molecular Formula

C14H13ClN2

Molecular Weight

244.72

API Name

Diazepam

Chemical Information

4-Chloro-2-(iminophenylmethyl)-N-methylbenzenamine

formed in base-catalyzed hydrolysis of diazepam; structure given in first source

CAS Number	5606-40-6
PubChem CID	151265
IUPAC Name	2-(benzenecarboximidoyl)-4-chloro-N-methylaniline
Molecular Formula	C14H13ClN2
Molecular Weight	244.72
XLogP	4
Topological Polar Surface Area	35.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	261

SMILES

CNC1=C(C=C(C=C1)Cl)C(=N)C2=CC=CC=C2

InChI

InChI=1S/C14H13ClN2/c1-17-13-8-7-11(15)9-12(13)14(16)10-5-3-2-4-6-10/h2-9,16-17H,1H3

InChIKey

YIBUYDHSWMGPBG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5606-40-6

CID: 151265

Formula: C14H13ClN2

MW: 244.72

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	244.72
XLogP3	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	244.0767261
Monoisotopic Mass	244.0767261
Topological Polar Surface Area	35.9 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	261
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