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

• ChemBase ID: 268533
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C1(c2c(CC1)cccc2)(N)CO
• Canonical SMILES: OCC1(N)CCc2c1cccc2
• InChI: InChI=1S/C10H13NO/c11-10(7-12)6-5-8-3-1-2-4-9(8)10/h1-4,12H,5-7,11H2
• InChIKey: SHSCRKXSHFWZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12781979
• PubChem SID: 164324443
• PubChem CID: 10702154

CALCULATED PROPERTIES

• Acid pKa: 14.696475
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1041827
• LogD (pH = 7.4): -1.1141516
• Log P: 0.8769052
• Molar Refractivity: 48.2941 cm^3
• Polarizability: 19.03632 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 0.817

Product Information

• Purity: 95%