1-methyl-decahydroisoquinolin-4a-ol

• ChemBase ID: 30688
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: C12(C(C(NCC1)C)CCCC2)O
• Canonical SMILES: CC1NCCC2(C1CCCC2)O
• InChI: InChI=1S/C10H19NO/c1-8-9-4-2-3-5-10(9,12)6-7-11-8/h8-9,11-12H,2-7H2,1H3
• InChIKey: LVDLOGDWSPRQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: 1-methyl-octahydro-1H-isoquinolin-4a-ol
• Synonyms: 1-Methyloctahydroisoquinolin-4a(2H)-ol; 1-Methyl-octahydro-isoquinolin-4a-ol

Database IDs

• MDL Number: MFCD05856377
• PubChem SID: 160993995
• PubChem CID: 2969136

CALCULATED PROPERTIES

• Acid pKa: 14.464346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4118252
• LogD (pH = 7.4): -1.6790063
• Log P: 0.8050215
• Molar Refractivity: 49.2139 cm^3
• Polarizability: 19.837076 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.509

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%