6-amino-4-thia-2-azatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,5,7-tetraene-5-carboxylic acid

• ChemBase ID: 36194
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: c1(sc2c(c1N)cc1c(n2)CCCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1N)cc1c(n2)CCCCCC1
• InChI: InChI=1S/C14H16N2O2S/c15-11-9-7-8-5-3-1-2-4-6-10(8)16-13(9)19-12(11)14(17)18/h7H,1-6,15H2,(H,17,18)
• InChIKey: HQLFUXBZFRBIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-thia-2-azatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,5,7-tetraene-5-carboxylic acid
• IUPAC Traditional name: 6-amino-4-thia-2-azatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,5,7-tetraene-5-carboxylic acid
• Synonyms: 3-Amino-5,6,7,8,9,10-hexahydrocycloocta[b]thieno-[3,2-e]pyridine-2-carboxylic acid; 3-Amino-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03990520
• PubChem SID: 160999501
• PubChem CID: 1415453

CALCULATED PROPERTIES

• Acid pKa: 4.0979238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.409462
• LogD (pH = 7.4): 0.7250454
• Log P: 3.825464
• Molar Refractivity: 75.1949 cm^3
• Polarizability: 28.585491 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