2-amino-2,3-dihydro-1H-indene-1,4-diol

• ChemBase ID: 274221
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c12c(C(C(C1)N)O)cccc2O
• Canonical SMILES: NC1Cc2c(C1O)cccc2O
• InChI: InChI=1S/C9H11NO2/c10-7-4-6-5(9(7)12)2-1-3-8(6)11/h1-3,7,9,11-12H,4,10H2
• InChIKey: NCZWZYJTZSWFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2,3-dihydro-1H-indene-1,4-diol
• IUPAC Traditional name: 2-amino-2,3-dihydro-1H-indene-1,4-diol
• Synonyms: 2-amino-2,3-dihydro-1H-indene-1,4-diol

Database IDs

• MDL Number: MFCD18838753
• PubChem SID: 164330131
• PubChem CID: 54593078

CALCULATED PROPERTIES

• Acid pKa: 9.71731
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.620289
• LogD (pH = 7.4): -1.2625859
• Log P: -0.118266396
• Molar Refractivity: 45.4546 cm^3
• Polarizability: 17.789637 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.237

Product Information

• Purity: 95%