2-cyano-3-(pyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 40925
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1cncc(c1)/C=C(/C(=O)O)\C#N
• Canonical SMILES: N#C/C(=C\c1cccnc1)/C(=O)O
• InChI: InChI=1S/C9H6N2O2/c10-5-8(9(12)13)4-7-2-1-3-11-6-7/h1-4,6H,(H,12,13)/b8-4+
• InChIKey: SJDCYAGLGBTHKD-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(pyridin-3-yl)prop-2-enoic acid; (2E)-2-cyano-3-(pyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 2-cyano-3-(pyridin-3-yl)prop-2-enoic acid; (2E)-2-cyano-3-(pyridin-3-yl)prop-2-enoic acid
• Synonyms: 2-Cyano-3-(pyridin-3-yl)acrylic acid; 2-Cyano-3-(3-pyridinyl)acrylic acid

Database IDs

• CAS Number: 103029-74-9
• MDL Number: MFCD02668152
• PubChem SID: 162045688
• PubChem CID: 5706817

CALCULATED PROPERTIES

• Acid pKa: 1.9022428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2527518
• LogD (pH = 7.4): -2.6194797
• Log P: -0.4602809
• Molar Refractivity: 45.9566 cm^3
• Polarizability: 17.010082 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 °C; 195°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%