7-chloro-3-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
Basic information
- CAS
4699-82-5- Standard SMILES
CC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O- InChIKey
SATGIBNNISQKBG-UHFFFAOYSA-N- Molecular formula
- C16H13ClN2O
- Average molar mass
- 284.74 g/mol
- Monoisotopic mass
- 284.07164072
Names & identifiers
- Preferred name
- 7-chloro-3-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
- IUPAC
- 7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
- English name
- 3-Methyl-5-phenyl-7-chloro-1H-1,4-benzodiazepine-2(3H)-one
- Molecular formula
- C16H13ClN2O
- Molecular weight
- 284.74
Names & synonyms
7-chloro-3-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-oneRefChem:546151696-504-94699-82-53-Methylnordiazepam7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one3-MethylnordazepamNSC631627MFCD066543613-Methyl-N-1-nordiazepamN-1-Nor-3-methyldiazepam3-Methyl-5-phenyl-7-chloro-1H-1,4-benzodiazepine-2(3H)-one
Show more names
7-Chloro-5-(phenyl)-3-methyl-1H-1,4-benzodiazepin-2(3H)-one3-Methyl-5-phenyl-7-chloro-2,3-dihydro-1H-1,4-benzodiazepine-2-one3-Methyl-5-phenyl-7-chloro-1,3-dihydro-2H-1,4-benzodiazepine-2-one
2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-3-methyl-5-phenyl-7-Chloro-3-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one7-chloro-1,3-dihydro-3-methyl-5-phenyl-2H-1,4-benzodiazepin-2-oneOxazepam Impurity 402S62KWW42Korb2814133SCHEMBL7935883DTXSID30275406
Database identifiers
- CAS
4699-82-5- PubChem CID
- 38237
- DTXSID
DTXSID30275406- UNII
- 2S62KWW42K
- EC Number
- 696-504-9
- Nikkaji
- J345.767B
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 403
Experimental & physicochemical properties
LogP3.25
Physicochemical properties
- Melting point
- 217 · 217-219 °C(Solv: ethyl acetate (141-78-6))
- Boiling point
- 453.7 · 453.7±45.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- solubility
- 2 mg/mL; · DMF: 2 mg/mL; DMSO: 1 mg/mL; Ethanol: Slightly soluble; PBS (pH 7.2): 0.25 mg/mL
- form
- A solid
- pka
- 11.76 · 11.76±0.70(Predicted)
- FDA UNII
- 2 S62KWW42K · 2S62KWW42K
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501
Chemistry & industry
Applications
Description3-Methylnordiazepam is an analytical reference standard categorized as a benzodiazepine.1 3-Methylnordiazepam has anticonvulsant activity in mice. This product is intended for research and forensic applications.
Uses3-Methylnordiazepam (RO-5-2751) is a benzodiazepine and shows anticonvulsant activity in mice[1].
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Related reactions
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Compound notes
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