2-cyclopropyl-2-hydroxyacetic acid

• ChemBase ID: 271980
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C1(CC1)C(C(=O)O)O
• Canonical SMILES: OC(C(=O)O)C1CC1
• InChI: InChI=1S/C5H8O3/c6-4(5(7)8)3-1-2-3/h3-4,6H,1-2H2,(H,7,8)
• InChIKey: WGYFYSOUPAKFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-2-hydroxyacetic acid
• IUPAC Traditional name: cyclopropyl(hydroxy)acetic acid
• Synonyms: 2-cyclopropyl-2-hydroxyacetic acid

Database IDs

• MDL Number: MFCD14622887
• PubChem SID: 164327890
• PubChem CID: 13030266

CALCULATED PROPERTIES

• Acid pKa: 3.8261712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7249827
• LogD (pH = 7.4): -3.2982283
• Log P: -0.0480602
• Molar Refractivity: 26.0332 cm^3
• Polarizability: 10.458311 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): -0.29

Product Information

• Purity: 95%