methyl 3-hydroxy-4-(hydroxymethyl)benzoate

• ChemBase ID: 91326
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: O=C(c1cc(c(cc1)CO)O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)O)CO
• InChI: InChI=1S/C9H10O4/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4,10-11H,5H2,1H3
• InChIKey: IPKROFXTOPMVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-4-(hydroxymethyl)benzoate
• IUPAC Traditional name: methyl 3-hydroxy-4-(hydroxymethyl)benzoate
• Synonyms: Methyl 3-hydroxy-4-(hydroxymethyl)benzoate

Database IDs

• CAS Number: 71780-40-0
• MDL Number: MFCD08445667
• PubChem SID: 162078030
• PubChem CID: 13013948

CALCULATED PROPERTIES

• Acid pKa: 9.528846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9057673
• LogD (pH = 7.4): 0.9026146
• Log P: 0.9058077
• Molar Refractivity: 46.8801 cm^3
• Polarizability: 17.855556 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true