(2-amino-2,3-dihydro-1H-inden-2-yl)methanol

• ChemBase ID: 274854
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C1(Cc2c(C1)cccc2)(N)CO
• Canonical SMILES: OCC1(N)Cc2c(C1)cccc2
• InChI: InChI=1S/C10H13NO/c11-10(7-12)5-8-3-1-2-4-9(8)6-10/h1-4,12H,5-7,11H2
• InChIKey: KWGNCGJHXQVIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-2,3-dihydro-1H-inden-2-yl)methanol
• IUPAC Traditional name: (2-amino-1,3-dihydroinden-2-yl)methanol
• Synonyms: (2-amino-2,3-dihydro-1H-inden-2-yl)methanol

Database IDs

• CAS Number: 136834-85-0
• MDL Number: MFCD09878894
• PubChem SID: 164330764
• PubChem CID: 22080542

CALCULATED PROPERTIES

• Acid pKa: 14.762723
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2789865
• LogD (pH = 7.4): -1.4511163
• Log P: 0.72099775
• Molar Refractivity: 48.4481 cm^3
• Polarizability: 18.959578 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.677

Product Information

• Purity: 95%