2-hydroxy-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 236315
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(C(=O)N)(Cc2c(C1)cccc2)O
• Canonical SMILES: NC(=O)C1(O)Cc2c(C1)cccc2
• InChI: InChI=1S/C10H11NO2/c11-9(12)10(13)5-7-3-1-2-4-8(7)6-10/h1-4,13H,5-6H2,(H2,11,12)
• InChIKey: MYIZSGVUGGHXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-hydroxy-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-hydroxy-2,3-dihydro-1H-indene-2-carboxamide

Database IDs

• MDL Number: MFCD16694141
• PubChem SID: 164292225
• PubChem CID: 12857778

CALCULATED PROPERTIES

• Acid pKa: 12.618136
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49340063
• LogD (pH = 7.4): 0.49339804
• Log P: 0.49340066
• Molar Refractivity: 48.5553 cm^3
• Polarizability: 18.791798 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.156

Product Information

• Purity: 95%