Basic information
- CAS
912356-00-4- Standard SMILES
CNC[C@@H]1c2ccccc2Oc2ccc(Cl)cc2[C@H]1C(=O)O.Cl- InChIKey
ADLFSKYRAFFCAF-OALZAMAHSA-N- Molecular formula
- C17H17Cl2NO3
- Average molar mass
- 354.2 g/mol
- Monoisotopic mass
- 353.05854876
Names & identifiers
- Preferred name
- Dibenz[b,f]oxepin-10-carboxylic acid, 8-chloro-10,11-dihydro-11-[(methylamino)methyl]-, hydrochloride (1:1), (10R,11R)-rel-
- IUPAC
- (5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride
- English name
- Dibenz[b,f]oxepin-10-carboxylic acid, 8-chloro-10,11-dihydro-11-[(methylamino)methyl]-, hydrochloride (1:1), (10R,11R)-rel-
- Molecular formula
- C17H16ClNO3.ClH
- Molecular weight
- 354.23
Names & synonyms
912356-00-4Dibenz[b,f]oxepin-10-carboxylic acid, 8-chloro-10,11-dihydro-11-[(methylamino)methyl]-, hydrochloride (1:1), (10R,11R)-rel-SCHEMBL963558ADLFSKYRAFFCAF-OALZAMAHSA-NDTXSID301379364(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloridetrans-2-chloro-10,11-dihydro-10-[(methylamino)methyl]-dibenz[b,f]oxepin-11-carboxylic acid hydrochlorideTrans-8-chloro-10,11-dihydro-11-[(methylamino)methyl]-dibenz[b,f]-oxepin-10-carboxylic acid hydrochloridetrans-8-chloro-10,11-dihydro-11-[(methylamino)methyl]-dibenz[b,f]oxepin-10-carboxylic acid hydrochloride
Database identifiers
- CAS
912356-00-4- PubChem CID
- 54751968
- DTXSID
DTXSID301379364
Properties
Computed structural properties
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 405
Physicochemical properties
- Melting point
- 215 °C · 215 °C
Chemistry & industry
Suppliers1 total
南京伊派森化学科技有限公司025-58786926 18951781718 · [email protected]
Related reactions
6 records
Compound notes
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