2-[(3-hydroxyphenyl)methyl]butanoic acid

• ChemBase ID: 82014
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O=C(C(Cc1cc(ccc1)O)CC)O
• Canonical SMILES: CCC(C(=O)O)Cc1cccc(c1)O
• InChI: InChI=1S/C11H14O3/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-5,7,9,12H,2,6H2,1H3,(H,13,14)
• InChIKey: APDIHWXZDGCAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-hydroxyphenyl)methyl]butanoic acid
• IUPAC Traditional name: 2-[(3-hydroxyphenyl)methyl]butanoic acid
• Synonyms: 2-(3-Hydroxybenzyl)butanoic acid

Database IDs

• CAS Number: 328288-90-0
• MDL Number: MFCD00814349
• PubChem SID: 162069133
• PubChem CID: 2778009

CALCULATED PROPERTIES

• Acid pKa: 4.3668127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.577224
• LogD (pH = 7.4): -0.17749959
• Log P: 2.7395525
• Molar Refractivity: 53.123 cm^3
• Polarizability: 20.654358 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant