Buphanamine

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Basic information

CAS: 6793-24-4
Standard SMILES: COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1CC=C[C@H]3O
InChIKey: XJJVWAWKCIATTE-CPUCHLNUSA-N
Molecular formula: C17H19NO4
Average molar mass: 301.34 g/mol
Monoisotopic mass: 301.13140809

Names & identifiers

Preferred name: Buphanamine
IUPAC: (1S,13R,17R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol
English name: 2,3-Didehydro-7-methoxycrinan-1α-ol
Molecular formula: C17H19NO4
Molecular weight: 301.34

Names & synonyms

BuphanamineBuphanaminBuphanamine [MI]NSC-7518UNII-KJ0JTU7WX9KJ0JTU7WX96793-24-4BUPHANAMIN B678018K240BUPHANAMINE, 2-1H,6H-5,11b-Ethano(1,3)dioxolo(4,5-j)phenanthridin-1-ol, 4,4a-dihydro-7-methoxy-, (1R,4aR,5S,11bS)-1H,6H-5,11b-Ethano(1,3)dioxolo(4,5-j)phenanthridin-1-ol, 4,4a-dihydro-7-methoxy-, (1R-(1alpha,4aalpha,5beta,11bbeta))-1H,6H-5,11B-ETHANO(1,3)DIOXOLO(4,5-J)PHENANTHRIDIN-1-OL, 4,4A-DIHYDRO-7-METHOXY-, (1R-(1.ALPHA.,4A.ALPHA.,5.BETA.,11B.BETA.))-

Show more names

2,3-Didehydro-7-methoxycrinan-1α-ol1H,6H-5,11b-Ethano[1,3]dioxolo[4,5-j]phenanthridin-1-ol, 4,4a-dihydro-7-methoxy-, (1R,4aR,5S,11bS)-

RefChem:121918Crinan-1alpha-ol, 2,3-didehydro-7-methoxy-Crinan-1-ol, 2,3-didehydro-7-methoxy-, (1alpha)-Crinan-1-ol, 2,3-didehydro-9-methoxy-, (1alpha)-Crinan-1-ol, 2,3-didehydro-7-methoxy-, (1.alpha.)-Crinan-1-ol, 2,3-didehydro-9-methoxy-, (1.alpha.)-Crinan-1.alpha.-ol, 2,3-didehydro-7-methoxy-LTHZMFRXWPEHRK-UHFFFAOYSA-N

Database identifiers

CAS: 6793-24-4
PubChem CID: 222152
DTXSID: DTXSID00275998
ChEMBL: CHEMBL1173111
UNII: KJ0JTU7WX9
Nikkaji: J10.562G

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 51.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 22
Formal charge: 0
Complexity: 497

Physicochemical properties

Melting point: 183 · 183-185° (Fales); mp 192-194° (Goosen)
alpha: 24589 · 24589 -195°; 24436 -408° (c = 0.97); D20 -205° (c = 0.69, 95% ethanol); D21 -194° (c = 0.247, chloroform)
FDA UNII: 0 JTU7WX9 · KJ0JTU7WX9

Related reactions

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Compound notes

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