methyl 2-amino-6-propyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 118180
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: c1(c(sc2c1CCN(C2)CCC)N)C(=O)OC
• Canonical SMILES: CCCN1CCc2c(C1)sc(c2C(=O)OC)N
• InChI: InChI=1S/C12H18N2O2S/c1-3-5-14-6-4-8-9(7-14)17-11(13)10(8)12(15)16-2/h3-7,13H2,1-2H3
• InChIKey: BTPNLOTXIXMNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-propyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-6-propyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-amino-6-propyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD03034028
• PubChem SID: 162089507
• PubChem CID: 28413581

CALCULATED PROPERTIES

• Acid pKa: 17.653358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.017088626
• LogD (pH = 7.4): 1.7886951
• Log P: 2.73729
• Molar Refractivity: 69.9584 cm^3
• Polarizability: 26.338724 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.587

Product Information

• Purity: 95+%