2-cyclopropyl-2-hydroxypropanoic acid

• ChemBase ID: 243655
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(C1CC1)(C(=O)O)(O)C
• Canonical SMILES: OC(=O)C(C1CC1)(O)C
• InChI: InChI=1S/C6H10O3/c1-6(9,5(7)8)4-2-3-4/h4,9H,2-3H2,1H3,(H,7,8)
• InChIKey: RSLBTTSLQYKDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-2-hydroxypropanoic acid
• IUPAC Traditional name: 2-cyclopropyl-2-hydroxypropanoic acid
• Synonyms: 2-cyclopropyl-2-hydroxypropanoic acid

Database IDs

• MDL Number: MFCD14601968
• PubChem SID: 164299565
• PubChem CID: 57468215

CALCULATED PROPERTIES

• Acid pKa: 3.9338036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1884248
• LogD (pH = 7.4): -2.8110938
• Log P: 0.3847057
• Molar Refractivity: 30.7465 cm^3
• Polarizability: 12.270841 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 0.019

Product Information

• Purity: 95%