(2E)-3-(pyridin-4-yl)prop-2-enoic acid

• ChemBase ID: 58685
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: c1cc(ccn1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccncc1
• InChI: InChI=1S/C8H7NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h1-6H,(H,10,11)/b2-1+
• InChIKey: SSAYTINUCCRGDR-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(pyridin-4-yl)prop-2-enoic acid; 3-(pyridin-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(pyridin-4-yl)prop-2-enoic acid; 3-(pyridin-4-yl)prop-2-enoic acid
• Synonyms: (2E)-3-Pyridin-4-ylacrylic acid; 3-(Pyridin-4-yl)acrylic acid 97%; (E)-3-(pyridin-4-yl)acrylic acid; 3-(4-Pyridine)acrylic acid; trans-3-(4-Pyridyl)acrylic acid; 3-(4-Pyridyl)acrylic acid; 反-3-(4-吡啶基)烯丙酸

Database IDs

• CAS Number: 84228-93-3; 5337-79-1
• EC Number: 226-265-4
• MDL Number: MFCD00040746
• Beilstein Number: 1719967
• PubChem SID: 162063448
• PubChem CID: 736782

CALCULATED PROPERTIES

• Acid pKa: 3.4756727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5258379
• LogD (pH = 7.4): -2.059721
• Log P: -0.14406392
• Molar Refractivity: 40.903 cm^3
• Polarizability: 15.301681 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C; 276-280°C; 296(dec.)°C
• Hydrophobicity(logP): 0.742

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%