decahydroisoquinolin-4a-ol

• ChemBase ID: 114634
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: C12(C(CNCC1)CCCC2)O
• Canonical SMILES: OC12CCCCC2CNCC1
• InChI: InChI=1S/C9H17NO/c11-9-4-2-1-3-8(9)7-10-6-5-9/h8,10-11H,1-7H2
• InChIKey: JCCPJOSXNCXEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydroisoquinolin-4a-ol
• IUPAC Traditional name: octahydro-1H-isoquinolin-4a-ol
• Synonyms: (4aS,8aS)-Octahydro-isoquinolin-4a-ol hydrochloride

Database IDs

• CAS Number: 81562-78-9
• MDL Number: MFCD06801154
• PubChem SID: 162100646
• PubChem CID: 3136120

CALCULATED PROPERTIES

• Acid pKa: 14.472853
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8230972
• LogD (pH = 7.4): -2.023895
• Log P: 0.3884465
• Molar Refractivity: 44.7951 cm^3
• Polarizability: 17.993933 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.185

Product Information

• Purity: 95+%
• Salt Data: HCl