(1R,9aR)-octahydro-1H-quinolizin-1-ylmethanol

• ChemBase ID: 101051
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: N12[C@@H]([C@H](CO)CCC1)CCCC2
• Canonical SMILES: OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1
• InChIKey: HDVAWXXJVMJBAR-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethanol
• IUPAC Traditional name: (-)-lupinine
• Synonyms: (-)-Lupinine; Lupinine

Database IDs

• CAS Number: 486-70-4
• MDL Number: MFCD00213431
• PubChem SID: 162086712
• PubChem CID: 91461
• CHEBI ID: 28012
• CHEMBL: 459397
• Chemspider ID: 82587
• Wikipedia Title: Lupinine

CALCULATED PROPERTIES

• Acid pKa: 15.422514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.526804
• LogD (pH = 7.4): -1.5202918
• Log P: 0.9205197
• Molar Refractivity: 50.2438 cm^3
• Polarizability: 19.837076 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-69 °C
• Boiling Point: 269-270°C

Product Information

• Purity: 97%