decahydroisoquinolin-4a-ol hydrochloride

• ChemBase ID: 11237
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: C12(C(CNCC1)CCCC2)O.Cl
• Canonical SMILES: OC12CCCCC2CNCC1.Cl
• InChI: InChI=1S/C9H17NO.ClH/c11-9-4-2-1-3-8(9)7-10-6-5-9;/h8,10-11H,1-7H2;1H
• InChIKey: YPFAFIHBCMTKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydroisoquinolin-4a-ol hydrochloride
• IUPAC Traditional name: octahydro-1H-isoquinolin-4a-ol hydrochloride
• Synonyms: Octahydro-isoquinolin-4a-ol hydrochloride; decahydroisoquinolin-4a-ol hydrochloride

Database IDs

• MDL Number: MFCD06801154
• PubChem SID: 160974544
• PubChem CID: 12927262

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

• Hydrophobicity(logP): 0.791

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds