(2E)-3-(4-aminopyridin-3-yl)prop-2-enoic acid dihydrochloride

• ChemBase ID: 297783
• Molecular Formular: C8H10Cl2N2O2
• Molecular Mass: 237.0832
• Monoisotopic Mass: 236.01193293
• SMILES: c1cncc(c1N)/C=C/C(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)/C=C/c1cnccc1N.Cl.Cl
• InChI: InChI=1S/C8H8N2O2.2ClH/c9-7-3-4-10-5-6(7)1-2-8(11)12;;/h1-5H,(H2,9,10)(H,11,12);2*1H/b2-1+
• InChIKey: KBXOLKZGFJPSCX-SEPHDYHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-aminopyridin-3-yl)prop-2-enoic acid dihydrochloride
• IUPAC Traditional name: (2E)-3-(4-aminopyridin-3-yl)prop-2-enoic acid dihydrochloride
• Synonyms: 3-(4-Amino-3-pyridyl)acrylic acid dihydrochloride; 3-(4-氨基-3-吡啶基)丙烯酸二盐酸盐

Database IDs

• MDL Number: MFCD11870729
• PubChem SID: 180683314
• PubChem CID: 73995232

CALCULATED PROPERTIES

• Acid pKa: 3.8077223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1194566
• LogD (pH = 7.4): -1.1434276
• Log P: -1.1240152
• Molar Refractivity: 45.6034 cm^3
• Polarizability: 16.454355 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