(2E)-3-(2-amino-5-bromopyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 297390
• Molecular Formular: C8H7BrN2O2
• Molecular Mass: 243.05738
• Monoisotopic Mass: 241.96908947
• SMILES: c1c(cnc(c1/C=C/C(=O)O)N)Br
• Canonical SMILES: Nc1ncc(cc1/C=C/C(=O)O)Br
• InChI: InChI=1S/C8H7BrN2O2/c9-6-3-5(1-2-7(12)13)8(10)11-4-6/h1-4H,(H2,10,11)(H,12,13)/b2-1+
• InChIKey: TXDCYZZTLMEMBJ-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-amino-5-bromopyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-amino-5-bromopyridin-3-yl)prop-2-enoic acid
• Synonyms: 3-(2-Amino-5-bromo-3-pyridyl)acrylic acid; 3-(2-氨基-5-溴-3-吡啶基)丙烯酸

Database IDs

• MDL Number: MFCD07781143
• PubChem SID: 180682921
• PubChem CID: 37030088

CALCULATED PROPERTIES

• Acid pKa: 2.8621876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77134097
• LogD (pH = 7.4): -1.963894
• Log P: -0.11651157
• Molar Refractivity: 53.5397 cm^3
• Polarizability: 19.413288 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