2,3-dihydro-1H-indol-4-ylmethanol

• ChemBase ID: 69281
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: C(O)c1c2CCNc2ccc1
• Canonical SMILES: OCc1cccc2c1CCN2
• InChI: InChI=1S/C9H11NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-3,10-11H,4-6H2
• InChIKey: KIAXWXLKHCRJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indol-4-ylmethanol; (2,3-dihydro-1H-indol-4-yl)methanol
• IUPAC Traditional name: 2,3-dihydro-1H-indol-4-ylmethanol
• Synonyms: (Indolin-4-yl)methanol

Database IDs

• CAS Number: 905274-11-5
• MDL Number: MFCD03095267
• PubChem SID: 162035008
• PubChem CID: 11389477

CALCULATED PROPERTIES

• Acid pKa: 15.105582
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.68058693
• LogD (pH = 7.4): 0.71806324
• Log P: 0.71856266
• Molar Refractivity: 46.3773 cm^3
• Polarizability: 16.797546 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%