3-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-ol

• ChemBase ID: 25095
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1(c2c(CCC1)cccc2)CCCO
• Canonical SMILES: OCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C12H17NO/c14-10-4-9-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,5,7,14H,3-4,6,8-10H2
• InChIKey: AAKVLPGQUNHQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(3,4-dihydro-2H-quinolin-1-yl)propan-1-ol
• Synonyms: 3-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-ol; 3-(3,4-Dihydroquinolin-1(2H)-yl)propan-1-ol

Database IDs

• MDL Number: MFCD09971861
• PubChem SID: 160988402
• PubChem CID: 13101560

CALCULATED PROPERTIES

• Acid pKa: 15.93266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7472707
• LogD (pH = 7.4): 1.9326451
• Log P: 1.9356046
• Molar Refractivity: 59.5549 cm^3
• Polarizability: 22.335796 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.456

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%