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

• ChemBase ID: 91099
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: OC(=O)/C=C/c1ccccn1
• Canonical SMILES: OC(=O)/C=C/c1ccccn1
• InChI: InChI=1S/C8H7NO2/c10-8(11)5-4-7-3-1-2-6-9-7/h1-6H,(H,10,11)
• InChIKey: LKDFTXDJKHGCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)prop-2-enoic acid; (2E)-3-(pyridin-2-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(pyridin-2-yl)prop-2-enoic acid; (2E)-3-(pyridin-2-yl)prop-2-enoic acid
• Synonyms: 3-(Pyridin-2-yl)prop-2-enoic acid; 3-(Pyridin-2-yl)acrylic acid 97%; (2E)-3-(pyridin-2-yl)prop-2-enoic acid; 3-(Pyridin-2-yl)acrylic acid

Database IDs

• CAS Number: 7340-22-9
• MDL Number: MFCD00179422
• PubChem SID: 162077803
• PubChem CID: 5356626

CALCULATED PROPERTIES

• Acid pKa: 3.6285508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3596661
• LogD (pH = 7.4): -1.9686345
• Log P: 0.23971836
• Molar Refractivity: 40.4559 cm^3
• Polarizability: 15.305111 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C; 201-203°C
• Hydrophobicity(logP): 0.742

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Apollo Scientific Ltd - OR6591

Predominantly trans