methyl (3S)-3,4-dihydroxybutanoate

• ChemBase ID: 53034
• Molecular Formular: C5H10O4
• Molecular Mass: 134.1305
• Monoisotopic Mass: 134.0579088
• SMILES: C(=O)(C[C@@H](CO)O)OC
• Canonical SMILES: COC(=O)C[C@@H](CO)O
• InChI: InChI=1S/C5H10O4/c1-9-5(8)2-4(7)3-6/h4,6-7H,2-3H2,1H3/t4-/m0/s1
• InChIKey: KCKWOJWPEXHLOQ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3,4-dihydroxybutanoate
• IUPAC Traditional name: methyl (3S)-3,4-dihydroxybutanoate
• Synonyms: (S)-Methyl 3,4-dihydroxybutanoate

Database IDs

• CAS Number: 90414-36-1
• MDL Number: MFCD12912145
• PubChem SID: 162057797
• PubChem CID: 5325252

CALCULATED PROPERTIES

• Acid pKa: 14.084326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2880219
• LogD (pH = 7.4): -1.288022
• Log P: -1.2880219
• Molar Refractivity: 29.7769 cm^3
• Polarizability: 12.086805 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%