(1-methyl-1H-indol-5-yl)methanol

• ChemBase ID: 34070
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: n1(c2c(cc1)cc(cc2)CO)C
• Canonical SMILES: OCc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C10H11NO/c1-11-5-4-9-6-8(7-12)2-3-10(9)11/h2-6,12H,7H2,1H3
• InChIKey: CEBLTQGXYITWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-indol-5-yl)methanol
• IUPAC Traditional name: (1-methylindol-5-yl)methanol
• Synonyms: (1-Methyl-1H-indol-5-yl)methanol

Database IDs

• CAS Number: 448967-90-6
• MDL Number: MFCD09025838
• PubChem SID: 160997377
• PubChem CID: 24229490

CALCULATED PROPERTIES

• Acid pKa: 14.924109
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5283341
• LogD (pH = 7.4): 1.5283341
• Log P: 1.5283341
• Molar Refractivity: 48.8571 cm^3
• Polarizability: 19.795176 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%