1,2,3,4-tetrahydroquinolin-3-ylmethanol

• ChemBase ID: 261331
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1c2c(CC(C1)CO)cccc2
• Canonical SMILES: OCC1CNc2c(C1)cccc2
• InChI: InChI=1S/C10H13NO/c12-7-8-5-9-3-1-2-4-10(9)11-6-8/h1-4,8,11-12H,5-7H2
• InChIKey: PWWRXANDKQBKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinolin-3-ylmethanol
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinolin-3-ylmethanol
• Synonyms: 1,2,3,4-tetrahydroquinolin-3-ylmethanol

Database IDs

• MDL Number: MFCD09836624
• PubChem SID: 164317241
• PubChem CID: 12662987

CALCULATED PROPERTIES

• Acid pKa: 15.42005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.82292646
• LogD (pH = 7.4): 0.89926606
• Log P: 0.90033203
• Molar Refractivity: 50.4639 cm^3
• Polarizability: 18.647772 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.717

Product Information

• Purity: 95%