3-(1H-indol-3-yl)propan-1-ol

• ChemBase ID: 77390
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: [nH]1cc(c2c1cccc2)CCCO
• Canonical SMILES: OCCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H13NO/c13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12-13H,3-4,7H2
• InChIKey: LYPSVQXMCZIRGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)propan-1-ol
• IUPAC Traditional name: 3-(1H-indol-3-yl)propan-1-ol
• Synonyms: 3-(3-Hydroxypropyl)-1H-indole; 1H-indole-3-proanol; 3-Indolepropanol; Homotryptophol; 3-(3-Hydroxypropyl)-1H-indole; 3-(1H-indol-3-yl)propan-1-ol

Database IDs

• CAS Number: 3569-21-9
• MDL Number: MFCD00013437
• PubChem SID: 162042263
• PubChem CID: 77115

CALCULATED PROPERTIES

• Acid pKa: 15.943572
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0378878
• LogD (pH = 7.4): 2.0378878
• Log P: 2.0378878
• Molar Refractivity: 53.3164 cm^3
• Polarizability: 21.651196 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.147 g/mL at 25 °C
• Refractive Index: n20/D 1.605
• Hydrophobicity(logP): 1.702

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H13NO

DETAILS

Sigma Aldrich - 740691

Packaging
1 g in glass bottle