methyl 3-amino-5-bromo-6-(pyridin-2-yl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 44389
• Molecular Formular: C14H10BrN3O2S
• Molecular Mass: 364.2171
• Monoisotopic Mass: 362.96770958
• SMILES: c1(sc2c(c1N)cc(c(n2)c1ncccc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)cc(c(n2)c1ccccn1)Br
• InChI: InChI=1S/C14H10BrN3O2S/c1-20-14(19)12-10(16)7-6-8(15)11(18-13(7)21-12)9-4-2-3-5-17-9/h2-6H,16H2,1H3
• InChIKey: HJMYZPYMFLAYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-bromo-6-(pyridin-2-yl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-bromo-6-(pyridin-2-yl)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: Methyl 3-amino-5-bromo-6-(2-pyridinyl)thieno-[2,3-b]pyridine-2-carboxylate; methyl 3-amino-5-bromo-6-(2-pyridinyl)thieno[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD11553053
• PubChem SID: 162049152
• PubChem CID: 30772173

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9257653
• LogD (pH = 7.4): 3.9260533
• Log P: 3.9260569
• Molar Refractivity: 83.5617 cm^3
• Polarizability: 33.344173 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226 °C; 224-226°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%