ethyl 3-(4-amino-5-bromopyridin-3-yl)prop-2-enoate

• ChemBase ID: 297400
• Molecular Formular: C10H11BrN2O2
• Molecular Mass: 271.11054
• Monoisotopic Mass: 270.0003896
• SMILES: CCOC(=O)/C=C/c1cncc(c1N)Br
• Canonical SMILES: CCOC(=O)/C=C/c1cncc(c1N)Br
• InChI: InChI=1S/C10H11BrN2O2/c1-2-15-9(14)4-3-7-5-13-6-8(11)10(7)12/h3-6H,2H2,1H3,(H2,12,13)
• InChIKey: KRCHHJLLXKLSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-amino-5-bromopyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: ethyl 3-(4-amino-5-bromopyridin-3-yl)prop-2-enoate
• Synonyms: 3-(4-Amino-5-bromo-3-pyridyl)acrylic acid ethyl ester; Ethyl 3-(4-amino-5-bromo-3-pyridyl)acrylate; 3-(4-氨基-5-溴-3-吡啶基)丙烯酸乙酯

Database IDs

• CAS Number: 912760-87-3
• MDL Number: MFCD07781150
• PubChem SID: 180682931
• PubChem CID: 37030098

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6899848
• LogD (pH = 7.4): 1.4353107
• Log P: 1.5942758
• Molar Refractivity: 62.7439 cm^3
• Polarizability: 23.252472 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: 96%