methyl 3-amino-5-bromo-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 51050
• Molecular Formular: C12H11BrN2O2S
• Molecular Mass: 327.19694
• Monoisotopic Mass: 325.9724606
• SMILES: c1(sc2c(c1N)cc(c(n2)C1CC1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)cc(c(n2)C1CC1)Br
• InChI: InChI=1S/C12H11BrN2O2S/c1-17-12(16)10-8(14)6-4-7(13)9(5-2-3-5)15-11(6)18-10/h4-5H,2-3,14H2,1H3
• InChIKey: QUZNZDKGPANPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-bromo-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-bromo-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-amino-5-bromo-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate; 3-Amino-5-bromo-6-cyclopropyl-2-(methoxycarbonyl)thieno[2,3-b]pyridine; Methyl 3-amino-5-bromo-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate 95+%; Methyl 3-amino-5-bromo-6-cyclopropylthieno-[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD14584778
• PubChem SID: 162055813
• PubChem CID: 49757499

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6359692
• LogD (pH = 7.4): 3.6359696
• Log P: 3.6359696
• Molar Refractivity: 73.3171 cm^3
• Polarizability: 28.136858 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%