Basic information
- CAS
5527-71-9- Standard SMILES
CN1C(=O)CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc21- InChIKey
AZVBJJDUDXZLTM-UHFFFAOYSA-N- Molecular formula
- C16H12ClN3O3
- Average molar mass
- 329.74 g/mol
- Monoisotopic mass
- 329.05671892
Overview
methyl deriv of clonazepam; structure
Names & identifiers
- Preferred name
- ID 690
- IUPAC
- 5-(2-chlorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
- English name
- Methyl clonazepam
- Molecular formula
- C16H12ClN3O3
- Molecular weight
- 329.74
Names & synonyms
5527-71-9ID-690ID 690Ro 5-40825-(2-Chlorophenyl)-1-methyl-7-nitro-(1,4)-benzodiazepin-2-one5-(o-Chlorophenyl)-1-methyl-7-nitro-(1,4)-benzodiazepin-2-one2H-1,4-Benzodiazepin-2-one, 5-(2-chlorophenyl)-1,3-dihydro-1-methyl-7-nitro-RefChem:923285Methyl ClonazepamMETHYLCLONAZEPAM5-(2-Chlorophenyl)-1,3-dihydro-1-methyl-7-nitro-2H-1,4-benzodiazepin-2-oneClonazepam, methyl
Show more names
Ro-5-4082Ro 05-4082,MethylclonazpaMBenzodiazepines Intermediate 3Methyl Clonazepam (1mg/ml in Acetonitrile)1-Methyl-5-(2-chlorophenyl)-1,3-dihydro-7-nitro-2H-1,4-benzodiazepin-2-one
89WG8CN9AJ5-(2-chlorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-oneUNII-89WG8CN9AJRo 05-4082Ro-05-4082C16H12ClN3O3RO-054082N-Methylclonazepam
Database identifiers
- CAS
5527-71-9- PubChem CID
- 528222
- DTXSID
DTXSID60203777- ChEMBL
CHEMBL269232- UNII
- 89WG8CN9AJ
- EC Number
- 642-314-6
- Nikkaji
- J246.124B
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 78.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 519
Experimental & physicochemical properties
DrugsDEA NFLIS-Drug Category -> Benzodiazepines
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 194 · 194-195°C
- Boiling point
- 566.7 · 566.7±50.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Controlled Substance, -20°C Freezer
- solubility
- 25 mg/ml; · DMF: 25 mg/ml; DMSO: 25 mg/ml; DMSO:PBS (pH 7.2) (1:1): 0.5 mg/ml
- form
- A crystalline solid
- pka
- 1.55 · 1.55±0.25(Predicted)
- FDA UNII
- 89 WG8CN9AJ · 89WG8CN9AJ
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P321-P330-P362+P364-P501
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P321-P330-P362+P364-P501
Chemistry & industry
Applications
UsesShows sedative and anxiolytic properties. Impairment of psychomotor performance reported. Activity blocked by flumazenil.
Related reactions
2 records
Compound notes
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