ethyl (3S)-3-cyano-3-hydroxypropanoate

• ChemBase ID: 796518
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C(=O)(C[C@H](O)C#N)OCC
• Canonical SMILES: CCOC(=O)C[C@@H](C#N)O
• InChI: InChI=1S/C6H9NO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-3H2,1H3/t5-/m0/s1
• InChIKey: XWYWOPKTNJPXHY-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3S)-3-cyano-3-hydroxypropanoate
• IUPAC Traditional name: ethyl (3S)-3-cyano-3-hydroxypropanoate
• Synonyms: (S)-Ethyl 3-cyano-3-hydroxypropanoate

Database IDs

• CAS Number: 132839-91-9

CALCULATED PROPERTIES

• Acid pKa: 12.295203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5529906
• LogD (pH = 7.4): -0.5529961
• Log P: -0.55299056
• Molar Refractivity: 33.3722 cm^3
• Polarizability: 13.122321 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%