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

• ChemBase ID: 25094
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1(Cc2c(CC1)cccc2)CCCO
• Canonical SMILES: OCCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C12H17NO/c14-9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-2,4-5,14H,3,6-10H2
• InChIKey: QSLXFERGRCSOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-ol
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-ol
• Synonyms: 3-(3,4-Dihydroisoquinolin-2(1H)-yl)propan-1-ol

Database IDs

• CAS Number: 86368-07-2
• MDL Number: MFCD08691565
• PubChem SID: 160988401
• PubChem CID: 12957545

CALCULATED PROPERTIES

• Acid pKa: 15.933356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7720084
• LogD (pH = 7.4): -0.10179132
• Log P: 1.3243889
• Molar Refractivity: 59.068 cm^3
• Polarizability: 22.727661 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false