methyl 3-hydroxy-7-methoxy-2,3-dihydro-1H-indene-1-carboxylate

• ChemBase ID: 274123
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C1(c2c(C(C1)O)cccc2OC)C(=O)OC
• Canonical SMILES: COC(=O)C1CC(c2c1c(OC)ccc2)O
• InChI: InChI=1S/C12H14O4/c1-15-10-5-3-4-7-9(13)6-8(11(7)10)12(14)16-2/h3-5,8-9,13H,6H2,1-2H3
• InChIKey: HHKLCWHLOYYTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-7-methoxy-2,3-dihydro-1H-indene-1-carboxylate
• IUPAC Traditional name: methyl 3-hydroxy-7-methoxy-2,3-dihydro-1H-indene-1-carboxylate
• Synonyms: methyl 3-hydroxy-7-methoxy-2,3-dihydro-1H-indene-1-carboxylate

Database IDs

• MDL Number: MFCD18838733
• PubChem SID: 164330033
• PubChem CID: 54593031

CALCULATED PROPERTIES

• Acid pKa: 14.331354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9610876
• LogD (pH = 7.4): 0.9610875
• Log P: 0.9610876
• Molar Refractivity: 57.9269 cm^3
• Polarizability: 22.725773 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%