(1-methyl-1H-indol-4-yl)methanol

• ChemBase ID: 33369
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: n1(c2c(cc1)c(CO)ccc2)C
• Canonical SMILES: OCc1cccc2c1ccn2C
• InChI: InChI=1S/C10H11NO/c1-11-6-5-9-8(7-12)3-2-4-10(9)11/h2-6,12H,7H2,1H3
• InChIKey: HRDMALIGWIPQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-indol-4-yl)methanol
• IUPAC Traditional name: (1-methylindol-4-yl)methanol
• Synonyms: (1-Methyl-1H-indol-4-yl)methanol

Database IDs

• CAS Number: 859850-95-6
• MDL Number: MFCD08690263
• PubChem SID: 160996676
• PubChem CID: 17608739

CALCULATED PROPERTIES

• Acid pKa: 15.111916
• 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: 19.796322 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%