Buphanidrine
Basic information
- CAS
1162-10-3- Standard SMILES
COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@H]1N(CC3)C2- InChIKey
RNEXSBPDDRJJIY-BKGUAONASA-N- Molecular formula
- C18H21NO4
- Average molar mass
- 315.4 g/mol
- Monoisotopic mass
- 315.14705815
Overview
Buphandrin has been reported in Brunsvigia orientalis, Crinum latifolium, and other organisms with data available.
Names & identifiers
- Preferred name
- Buphanidrine
- IUPAC
- (1S,13R,15R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene
- English name
- 1,2-Didehydro-3α,7-dimethoxycrinan
- Molecular formula
- C18H21NO4
- Molecular weight
- 315.36
Names & synonyms
BuphanidrineRefChem:917716DistichineBuphanidrin1162-10-3BuphandrinNSC 3586611,2-Didehydro-3alpha,7-dimethoxycrinanNSC-358661(1S,13R,15R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraeneCrinan, 1,2-didehydro-3alpha,7-dimethoxy-BUPHANIDRIN B678018K239
Show more names
1,2-Didehydro-3α,7-dimethoxycrinan3H,6H-5,11b-Ethano[1,3]dioxolo[4,5-j]phenanthridine, 4,4a-dihydro-3,7-dimethoxy-, (3R,4aR,5S,11bS)-
(-)-Buphanidrine6CAV9T8L8Qorb3141845CHEMBL2146603SCHEMBL29410853NSC358661TN11445Crinan, 1,2-didehydro-3,7-dimethoxy-, (3alpha)-
Database identifiers
- CAS
1162-10-3- PubChem CID
- 338023
- ChEMBL
CHEMBL2146603- UNII
- 6CAV9T8L8Q
- Nikkaji
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 40.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 511
Physicochemical properties
- Melting point
- 88 · 88-89 °C
- Boiling point
- 455.7 · 455.7±45.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 6.88 · 6.88±0.40(Predicted)
- FDA UNII
- 6 CAV9T8L8Q · 6CAV9T8L8Q
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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