4-amino-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 282321
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c12c(CC(C1)O)cccc2N
• Canonical SMILES: OC1Cc2c(C1)cccc2N
• InChI: InChI=1S/C9H11NO/c10-9-3-1-2-6-4-7(11)5-8(6)9/h1-3,7,11H,4-5,10H2
• InChIKey: VJZSRIHPRAZHIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: 4-amino-2,3-dihydro-1H-inden-2-ol
• Synonyms: 4-amino-2,3-dihydro-1H-inden-2-ol

Database IDs

• MDL Number: MFCD19207870
• PubChem SID: 180667852
• PubChem CID: 54595426

CALCULATED PROPERTIES

• Acid pKa: 15.060125
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7488127
• LogD (pH = 7.4): 0.7650755
• Log P: 0.76528686
• Molar Refractivity: 45.3091 cm^3
• Polarizability: 16.723318 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.0090

Product Information

• Purity: 95%