2-hydroxy-2-(oxan-4-yl)acetic acid

• ChemBase ID: 275754
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C(=O)(C(C1CCOCC1)O)O
• Canonical SMILES: OC(C(=O)O)C1CCOCC1
• InChI: InChI=1S/C7H12O4/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6,8H,1-4H2,(H,9,10)
• InChIKey: UWIRTUFUYGPILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(oxan-4-yl)acetic acid
• IUPAC Traditional name: hydroxy(oxan-4-yl)acetic acid
• Synonyms: 2-hydroxy-2-(oxan-4-yl)acetic acid

Database IDs

• MDL Number: MFCD16746197
• PubChem SID: 164331664
• PubChem CID: 54593845

CALCULATED PROPERTIES

• Acid pKa: 3.8582356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.052824
• LogD (pH = 7.4): -3.6415179
• Log P: -0.40685064
• Molar Refractivity: 37.3847 cm^3
• Polarizability: 14.8462305 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -1.012

Product Information

• Purity: 95%