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

• ChemBase ID: 44748
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(sc2c(c1N)ccc(n2)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)ccc(n2)C1CC1
• InChI: InChI=1S/C12H12N2O2S/c1-16-12(15)10-9(13)7-4-5-8(6-2-3-6)14-11(7)17-10/h4-6H,2-3,13H2,1H3
• InChIKey: BUZITZFAAWUPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate
• Synonyms: Methyl 3-amino-6-cyclopropylthieno[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD11841051
• PubChem SID: 162049511
• PubChem CID: 36995603

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8671966
• LogD (pH = 7.4): 2.8672168
• Log P: 2.867217
• Molar Refractivity: 65.6943 cm^3
• Polarizability: 25.240091 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194 °C; 192-194°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%