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

• ChemBase ID: 168484
• 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-/m0/s1
• InChIKey: LOQFROBMBSKWQY-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3S)-4-cyano-3-hydroxybutanoate
• IUPAC Traditional name: ethyl (3S)-4-cyano-3-hydroxybutanoate
• Synonyms: (3S)-4-Cyano-3-hydroxy-butanoic Acid Ethyl Ester; Ethyl S-(+)-4-Cyano-3-hydroxybutyrate; Ethyl (S)-(+)-4-cyano-3-hydroxybutyrate; ethyl (3S)-4-cyano-3-hydroxybutanoate; (S)-(+)-4-氰-3-羟基丁酸乙酯

Database IDs

• CAS Number: 312745-91-8
• MDL Number: MFCD00672878
• PubChem SID: 162262616
• PubChem CID: 7020868

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

Physical Property

• Boiling Point: 270°C
• Flash Point: >110°C(230°F)
• Density: 1.114
• Refractive Index: 1.4480
• Optical Rotation: +5 (neat)
• Hydrophobicity(logP): -0.495

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H319
• GHS Precautionary statements: P305+P351+P338

Product Information

• Purity: 95%; 97%, ee 98+%