2-hydroxy-2-(2H3)methyl(2H3)propanoic acid

• ChemBase ID: 170901
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: OC(C)(C)C(=O)O
• Canonical SMILES: OC(=O)C(O)(C)C
• InChI: InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
• InChIKey: BWLBGMIXKSTLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(^2H₃)methyl(^2H₃)propanoic acid
• IUPAC Traditional name: 2-hydroxy-2-(^2H₃)methyl(^2H₃)propanoic acid
• Synonyms: 3,3,3-Trideuterio-2-trideuteriomethyl-2-hydroxypropanoic Acid; 2-Hydroxy-2-methyl-d3-propanoic-3,3,3-d3 Acid

Database IDs

• CAS Number: 40662-45-1
• PubChem SID: 164226811
• PubChem CID: 10486812

CALCULATED PROPERTIES

• Acid pKa: 3.9484217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5981236
• LogD (pH = 7.4): -3.2269664
• Log P: -0.039063632
• Molar Refractivity: 23.5531 cm^3
• Polarizability: 9.344846 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 76-78°C