2-amino-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid

• ChemBase ID: 57533
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: s1c(c(c2c1COCC2)C(=O)O)N
• Canonical SMILES: OC(=O)c1c(N)sc2c1CCOC2
• InChI: InChI=1S/C8H9NO3S/c9-7-6(8(10)11)4-1-2-12-3-5(4)13-7/h1-3,9H2,(H,10,11)
• InChIKey: PISWGKLHWQOPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid
• IUPAC Traditional name: 2-amino-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid
• Synonyms: 2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid

Database IDs

• CAS Number: 923010-75-7
• MDL Number: MFCD13248681
• PubChem SID: 162062296
• PubChem CID: 22225908

CALCULATED PROPERTIES

• Acid pKa: 4.15051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.080814846
• LogD (pH = 7.4): -1.6200665
• Log P: 1.4464453
• Molar Refractivity: 48.9411 cm^3
• Polarizability: 18.007849 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false