3-cyanopropanoic acid

• ChemBase ID: 294401
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: O=C(O)CCC#N
• Canonical SMILES: N#CCCC(=O)O
• InChI: InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h1-2H2,(H,6,7)
• InChIKey: BXYQHDXDCJQOFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanopropanoic acid
• IUPAC Traditional name: 3-cyanopropanoic acid
• Synonyms: 3-Cyanopropanoic acid

Database IDs

• CAS Number: 16051-87-9
• PubChem SID: 180679932
• PubChem CID: 263086

CALCULATED PROPERTIES

• Acid pKa: 2.2981791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3752286
• LogD (pH = 7.4): -3.858532
• Log P: -0.3405341
• Molar Refractivity: 22.5163 cm^3
• Polarizability: 8.571472 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%