Basic information
- CAS
38821-80-6- Standard SMILES
Cc1cccc(Cl)c1NC(=O)CCN1CCC[C@H]2CCC[C@@H]21- InChIKey
ICLIXBRUSBYXEV-ZBFHGGJFSA-N- Molecular formula
- C18H25ClN2O
- Average molar mass
- 320.9 g/mol
- Monoisotopic mass
- 320.1655411
Overview
new long-acting local anesthetic; synonym R 22700 refers to HCl salt; RN given refers to (trans)-isomer; structure
Names & identifiers
- Preferred name
- Rodocaine
- IUPAC
- 3-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-(2-chloro-6-methylphenyl)propanamide
- English name
- Rodocaine
- Molecular formula
- C18H25ClN2O
- Molecular weight
- 320.86
Names & synonyms
Rodocaine38821-80-6R 19,3179W0Z08C70VDTXSID501043298R-19317RefChem:930858DTXCID501525997trans-6-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta(b)pyridine-1-propiono-o-toluidide3-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-(2-chloro-6-methylphenyl)propanamideRodocainaRodocaine (USAN)
Show more names
R19317R 19317
trans-6'-Chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-1-pyrindine-1-propiono-o-toluidideRODOCAINE [USAN]1H-Pyrindine-1-propanamide, N-(2-chloro-6-methylphenyl)octahydro- trans-RodocainumRodocaine [USAN:INN]Rodocainum [INN-Latin]Rodocaina [INN-Spanish]Rodocain
Database identifiers
- CAS
38821-80-6、39489-97-9、39489-99-1- PubChem CID
- 71441
- DTXSID
DTXSID501043298- ChEMBL
CHEMBL2105238、CHEMBL4594245- UNII
- 9W0Z08C70V
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 389
Physicochemical properties
- Melting point
- 97 · 97-98 °C(Solvent: Ethyl acetate; Hexane)
- Boiling point
- 478.335 · 478.335±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.167 · 1.167±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.978 · 13.978±0.70(predicted)
- FDA UNII
- 9 W0Z08C70V · 9W0Z08C70V
Chemistry & industry
Applications
UsesAnesthetic (local).
Suppliers2 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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