(1R)-octahydro-1H-quinolizin-1-ylmethanol

• ChemBase ID: 31577
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: N12C([C@H](CO)CCC1)CCCC2
• Canonical SMILES: OC[C@@H]1CCCN2C1CCCC2
• 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-RGURZIINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-octahydro-1H-quinolizin-1-ylmethanol
• IUPAC Traditional name: (1R)-octahydro-1H-quinolizin-1-ylmethanol
• Synonyms: (R)-1-(Octahydro-quinolizin-1-yl)-methanol; (1R-trans)-Octahydro-2H-quinolizine-1-methanol; (-)-Lupinine; 羽扇豆宁

Database IDs

• CAS Number: 486-70-4
• EC Number: 207-638-0
• MDL Number: MFCD00213431; MFCD11499054
• Beilstein Number: 80447
• Merck Index: 145609
• PubChem SID: 160994884
• PubChem CID: 6432466

CALCULATED PROPERTIES

• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Melting Point: 62-65°C
• Boiling Point: 160-164°C/4mm
• Optical Rotation: -26 (c=3 in water)

Safety Information

• Storage Warning: IRRITANT
• RTECS: OK5802000
• European Hazard Symbols: X
• UN Number: UN1544
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P261-P280-P302+P352-P304+P340-P322-P501A

Product Information

• Purity: 97%