ethyl 3-(2-amino-5-bromopyridin-3-yl)prop-2-enoate

• ChemBase ID: 297389
• Molecular Formular: C10H11BrN2O2
• Molecular Mass: 271.11054
• Monoisotopic Mass: 270.0003896
• SMILES: CCOC(=O)/C=C/c1cc(cnc1N)Br
• Canonical SMILES: CCOC(=O)/C=C/c1cc(Br)cnc1N
• InChI: InChI=1S/C10H11BrN2O2/c1-2-15-9(14)4-3-7-5-8(11)6-13-10(7)12/h3-6H,2H2,1H3,(H2,12,13)
• InChIKey: HSKGBWXXHWXUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-amino-5-bromopyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: ethyl 3-(2-amino-5-bromopyridin-3-yl)prop-2-enoate
• Synonyms: 3-(2-Amino-5-bromo-3-pyridyl)acrylic acid ethyl ester; Ethyl 3-(2-amino-5-bromo-3-pyridyl)acrylate; 3-(2-氨基-5-溴-3-吡啶基)丙烯酸乙酯

Database IDs

• CAS Number: 943419-35-0
• MDL Number: MFCD08061350
• PubChem SID: 180682920
• PubChem CID: 28054474

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1113157
• LogD (pH = 7.4): 2.187661
• Log P: 2.1887333
• Molar Refractivity: 63.0574 cm^3
• Polarizability: 23.251823 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• 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: P280G-P305+P351+P338

Product Information

• Purity: 98%