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

• ChemBase ID: 39726
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: C1N(Cc2sc(c(c2C1)C(=O)OC)N)C.O
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCN(C2)C.O
• InChI: InChI=1S/C10H14N2O2S.H2O/c1-12-4-3-6-7(5-12)15-9(11)8(6)10(13)14-2;/h3-5,11H2,1-2H3;1H2
• InChIKey: QFHJVSHRWKHPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03701479
• PubChem SID: 161003033
• PubChem CID: 43811181

CALCULATED PROPERTIES

• Acid pKa: 17.653423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3693105
• LogD (pH = 7.4): 1.3489767
• Log P: 1.8579594
• Molar Refractivity: 60.6858 cm^3
• Polarizability: 22.67427 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 108 °C; 105-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%