methyl 2-amino-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylate

• ChemBase ID: 45142
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: c1(c(sc2c1CCOC2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCOC2
• InChI: InChI=1S/C9H11NO3S/c1-12-9(11)7-5-2-3-13-4-6(5)14-8(7)10/h2-4,10H2,1H3
• InChIKey: SXKNGXBONUHGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylate
• Synonyms: Methyl 2-amino-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate

Database IDs

• MDL Number: MFCD00221039
• PubChem SID: 162049905
• PubChem CID: 43608774

CALCULATED PROPERTIES

• Acid pKa: 17.573946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7923394
• LogD (pH = 7.4): 1.7923394
• Log P: 1.7923394
• Molar Refractivity: 53.7102 cm^3
• Polarizability: 20.060448 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%