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N-Methyl Chlordiazepoxide

CAT: 0572-TRC-M295335-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M295335-25MGSize:25 mg
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CAS Number
3693-14-9
Synonyms
7-Chloro-N,N-dimethyl-5-phenyl-4-oxide 3H-1,4-Benzodiazepin-2-amine; 7-Chloro-2-(dimethylamino)-5-phenyl-4-oxide 3H-1,4-Benzodiazepine
Hazard Statement
Harmful if swallowed
Smiles
CN(C)C1=Nc2ccc(Cl)cc2C(=N(=O)C1)c3ccccc3
Molecular Formula
C17H16ClN3O
Molecular Weight
313.78
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3H-1,4-Benzodiazepine, 7-chloro-2-dimethylamino-5-phenyl-, 4-oxide
CAS Number3693-14-9
PubChem CID19404
IUPAC Name7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine
Molecular FormulaC17H16ClN3O
Molecular Weight313.8
XLogP2.6
Topological Polar Surface Area44.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count22
Formal Charge0
Complexity469
SMILES
CN(C)C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3
InChI
InChI=1S/C17H16ClN3O/c1-20(2)16-11-21(22)17(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)19-16/h3-10H,11H2,1-2H3
InChIKey
DQZUAVXXQQOPOW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3H-1,4-Benzodiazepine, 7-chloro-2-dimethylamino-5-phenyl-, 4-oxide
CAS: 3693-14-9
CID: 19404
Formula: C17H16ClN3O
MW: 313.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight313.8
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass313.0981898
Monoisotopic Mass313.0981898
Topological Polar Surface Area44.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity469
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

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