ethyl (3R)-4-cyano-3-hydroxybutanoate

• ChemBase ID: 816020
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C(=O)(C[C@@H](CC#N)O)OCC
• Canonical SMILES: CCOC(=O)C[C@@H](CC#N)O
• InChI: InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
• InChIKey: LOQFROBMBSKWQY-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3R)-4-cyano-3-hydroxybutanoate
• IUPAC Traditional name: ethyl (3R)-4-cyano-3-hydroxybutanoate
• Synonyms: ETHYL (R)-(-)-4-CYANO-3-HYDROXYBUTYRATE

Database IDs

• CAS Number: 141942-85-0

CALCULATED PROPERTIES

• Acid pKa: 14.338616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46816704
• LogD (pH = 7.4): -0.4681671
• Log P: -0.46816704
• Molar Refractivity: 37.9965 cm^3
• Polarizability: 14.938807 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%