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

• ChemBase ID: 297395
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c1cc(c(nc1)N)/C=C/C(=O)O
• Canonical SMILES: Nc1ncccc1/C=C/C(=O)O
• InChI: InChI=1S/C8H8N2O2/c9-8-6(2-1-5-10-8)3-4-7(11)12/h1-5H,(H2,9,10)(H,11,12)
• InChIKey: HKUVFKTUMTYXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminopyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-aminopyridin-3-yl)prop-2-enoic acid
• Synonyms: 3-(2-Amino-3-pyridyl)acrylic acid; 3-(2-氨基-3-吡啶基)丙烯酸

Database IDs

• CAS Number: 773131-96-7
• MDL Number: MFCD06205691
• PubChem SID: 180682926
• PubChem CID: 22593811

CALCULATED PROPERTIES

• Acid pKa: 4.067868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9951336
• LogD (pH = 7.4): -1.756249
• Log P: -0.96205056
• Molar Refractivity: 45.9169 cm^3
• Polarizability: 16.458395 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%