octahydro-1H-quinolizin-1-ylmethanol

• ChemBase ID: 16154
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: N12C(C(CO)CCC1)CCCC2
• Canonical SMILES: OCC1CCCN2C1CCCC2
• InChI: InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2
• InChIKey: HDVAWXXJVMJBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-quinolizin-1-ylmethanol
• IUPAC Traditional name: lupinine
• Synonyms: (Octahydro-quinolizin-1-yl)-methanol; Lupinine; (Octahydro-2H-quinolizin-1-yl)methanol; 1-(Hydroxymethyl)octahydro-2H-quinolizine

Database IDs

• CAS Number: 10159-79-2
• MDL Number: MFCD00017327
• PubChem SID: 160979461
• PubChem CID: 297272

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: 68-70°C
• Boiling Point: 269-270°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false