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Chlordiazepoxide

CAT: 0926-W-105404-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-W-105404-02Size:50 mg
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CAS Number
58-25-3
Synonyms
7-Chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2amine-4-oxide; Clopoxide
MDL Number
MFCD00481188
Smiles
O=N1=C (C=2C=CC=CC2) C=3C=C (Cl) C=CC3N=C (NC) C1
Molecular Formula
C16H14ClN3O
Molecular Weight
299.76 g/mol
Controlled
Yes

Chemical Information

7-Chloro-2-(methylimino)-5-phenyl-2,3-dihydro-4H-1,4-benzodiazepin-4-ol

Chlordiazepoxide can cause developmental toxicity according to state or federal government labeling requirements.

CAS Number58-25-3
PubChem CID2712
IUPAC Name7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine
Molecular FormulaC16H14ClN3O
Molecular Weight299.75
XLogP2.4
Topological Polar Surface Area48.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity580
SMILES
CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O
InChI
InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3
InChIKey
BUCORZSTKDOEKQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Chloro-2-(methylimino)-5-phenyl-2,3-dihydro-4H-1,4-benzodiazepin-4-ol
CAS: 58-25-3
CID: 2712
Formula: C16H14ClN3O
MW: 299.75
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight299.75
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass299.0825398
Monoisotopic Mass299.0825398
Topological Polar Surface Area48.2 Ų
Heavy Atom Count21
Formal Charge0
Complexity580
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
CS-O-30553Chlordiazepoxide
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CS-EB-02398Chlordiazepoxide (1109000)
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CS-O-04027Chlordiazepoxide Hydrochloride
CS-EK-00339Chlordiazepoxide 13C6
CS-O-45707N-Nitroso Chlordiazepoxide
RM-C151904-01Chlordiazepoxide Impurity D
TRC-D230825-25MGN-Demethyl Chlordiazepoxide
AR-C05489-01Chlordiazepoxide EP Impurity A

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