4-cyanobutanoic acid

• ChemBase ID: 69313
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: C(=O)(CCCC#N)O
• Canonical SMILES: N#CCCCC(=O)O
• InChI: InChI=1S/C5H7NO2/c6-4-2-1-3-5(7)8/h1-3H2,(H,7,8)
• InChIKey: YXBVMSQDRLXPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanobutanoic acid
• IUPAC Traditional name: 4-cyanobutanoic acid
• Synonyms: 4-Cyanobutanoic acid

Database IDs

• CAS Number: 39201-33-7
• MDL Number: MFCD00218781
• PubChem SID: 162035040
• PubChem CID: 38239

CALCULATED PROPERTIES

• Acid pKa: 2.4523363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8202453
• LogD (pH = 7.4): -3.4091666
• Log P: 0.104034565
• Molar Refractivity: 27.1173 cm^3
• Polarizability: 10.380033 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%