6-amino-4-thia-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,5,7-tetraene-5-carboxylic acid

• ChemBase ID: 36191
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(sc2c(c1N)cc1c(n2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1N)cc1c(n2)CCC1
• InChI: InChI=1S/C11H10N2O2S/c12-8-6-4-5-2-1-3-7(5)13-10(6)16-9(8)11(14)15/h4H,1-3,12H2,(H,14,15)
• InChIKey: QMMAONSBNGBEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-thia-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,5,7-tetraene-5-carboxylic acid
• IUPAC Traditional name: 6-amino-4-thia-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,5,7-tetraene-5-carboxylic acid
• Synonyms: 3-Amino-6,7-dihydro-5H-cyclopenta[b]thieno-[3,2-e]pyridine-2-carboxylic acid; 3-Amino-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00855269
• PubChem SID: 160999498
• PubChem CID: 1415452

CALCULATED PROPERTIES

• Acid pKa: 4.097918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0757536
• LogD (pH = 7.4): -0.6086622
• Log P: 2.491758
• Molar Refractivity: 61.3919 cm^3
• Polarizability: 23.08586 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false