3-(5-bromo-2-methoxypyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 297426
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: COc1c(cc(cn1)Br)/C=C/C(=O)O
• Canonical SMILES: COc1ncc(cc1/C=C/C(=O)O)Br
• InChI: InChI=1S/C9H8BrNO3/c1-14-9-6(2-3-8(12)13)4-7(10)5-11-9/h2-5H,1H3,(H,12,13)
• InChIKey: AJOCJTKIVWCVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-2-methoxypyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(5-bromo-2-methoxypyridin-3-yl)prop-2-enoic acid
• Synonyms: 3-(5-Bromo-2-methoxy-3-pyridyl)acrylic acid; 3-(5-溴-2-甲氧基-3-吡啶基)丙烯酸

Database IDs

• MDL Number: MFCD07781178
• PubChem SID: 180682957
• PubChem CID: 42553143

CALCULATED PROPERTIES

• Acid pKa: 2.979947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3700384
• LogD (pH = 7.4): -1.3545985
• Log P: 2.0279584
• Molar Refractivity: 55.3025 cm^3
• Polarizability: 20.80529 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• 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