10,11-Dihydrocarbamazepine
Basic information
- CAS
3564-73-6- Standard SMILES
NC(=O)N1c2ccccc2CCc2ccccc21- InChIKey
PHNLCHMJDSSPDQ-UHFFFAOYSA-N- Molecular formula
- C15H14N2O
- Average molar mass
- 238.28 g/mol
- Monoisotopic mass
- 238.11061307
Names & identifiers
- Preferred name
- 10,11-Dihydrocarbamazepine
- IUPAC
- 5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
- English name
- 10,11-Dihydrocarbamazepine
- Molecular formula
- C15H14N2O
- Molecular weight
- 238.28
Names & synonyms
10,11-Dihydrocarbamazepine3564-73-6DihydrocarbamazepineEC017VA9FR5H-Dibenz[b,f]azepine-5-carboxamide, 10,11-dihydro-5H-DIBENZ(b,f)AZEPINE-5-CARBOXAMIDE, 10,11-DIHYDRO-DTXSID90189151GP-26-301RefChem:436931DTXCID20111642222-649-010,11-Dihydro-5H-dibenzo[b,f]azepine-5-carboxamide
Show more names
Carbamazepine Impurity 1CarbaMazepine Related CoMpound AOxcarbazepine Impurity 4Oxcarbazepine Impurity RDCarbamazepin-10,11-dihydroCarbaMazepine EP IMpurity-A
5,6-Dihydrobenzo[b][1]benzazepine-11-carboxamide10,11-Dihydro Carbamazepine10,11-Dihydro-5H-dibenz[b,f]azepine-5-carboxamideCarbamazepine EP Impurity AGP 26-301EINECS 222-649-0MFCD00005072Carbamazepine impurity
Database identifiers
- CAS
3564-73-6- PubChem CID
- 19099
- DTXSID
DTXSID90189151- ChEMBL
CHEMBL41543- UNII
- EC017VA9FR
- EC Number
- 222-649-0
- Nikkaji
- J13.566F
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 294
Physicochemical properties
- Melting point
- 205 · 205-210 °C(lit.)
- Boiling point
- 394.5 · 394.5±52.0 °C(Predicted)
- Density
- 1.232 · 1.232±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 2.5 %, · dichloromethane: soluble2.5%, clear, colorless
- form
- Solid
- pka
- 14.07 · 14.07±0.20(Predicted)
- color
- White to Off-White
- Water Solubility
- Soluble in dichloromethane. Insoluble in water.
- BRN
- 196969 · 196969
- Major Application
- forensics and toxicologypharmaceutical (small molecule)
- InChI
- 1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)
- InChIKey
- PHNLCHMJDSSPDQ-UHFFFAOYSA-N
- SMILES
- NC(=O)N1c2ccccc2CCc3ccccc13
- FDA UNII
- 17 VA9FR · EC017VA9FR
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P321, P330, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- HN8300000
- hs_code
- 29339900
- risk_code
- 22-42/43
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 22-24/25-45-36/37
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H302-H317-H336-H360D
- Hazard Classifications
- Acute Tox. 4 OralRepr. 1ASkin Sens. 1ASTOT SE 3
- Precautionary statements
- P201-P280-P301+P312+P330-P302+P352-P308+P313
Chemistry & industry
Applications
UsesA dihydro impurity of Carbamazepine (C175840)
Uses10,11-Dihydrocarbamazepine is used as internal standard during simultaneous determination of carbamazepine and its active metabolite in plasma by liquid chromatography. It can be used in chemiluminescence method for determination of carbamazepine.
General Description10,11-Dihydrocarbamazepine is an impurity present in dibenzazepine drug used in the treatment of epilepsy. Single-crystal structure of new dimer-based polymorph of 10,11-dihydrocarbamazepine has been investigated.
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Compound notes
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