3-(hydroxymethyl)oxetane-3-carboxylic acid

• ChemBase ID: 237341
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: C1(C(=O)O)(COC1)CO
• Canonical SMILES: OCC1(COC1)C(=O)O
• InChI: InChI=1S/C5H8O4/c6-1-5(4(7)8)2-9-3-5/h6H,1-3H2,(H,7,8)
• InChIKey: OBAXXYDVDRRLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)oxetane-3-carboxylic acid
• IUPAC Traditional name: 3-(hydroxymethyl)oxetane-3-carboxylic acid
• Synonyms: 3-(hydroxymethyl)oxetane-3-carboxylic acid

Database IDs

• MDL Number: MFCD20040523
• PubChem SID: 164293251
• PubChem CID: 71755914

CALCULATED PROPERTIES

• Acid pKa: 3.8284242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7791665
• LogD (pH = 7.4): -4.353517
• Log P: -1.1044192
• Molar Refractivity: 28.1601 cm^3
• Polarizability: 11.235228 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.146

Product Information

• Purity: 95%