2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid

• ChemBase ID: 28110
• Molecular Formular: C10H7N3O2S2
• Molecular Mass: 265.31148
• Monoisotopic Mass: 264.99796848
• SMILES: n12c(nnc1SCC(=O)O)sc1c2cccc1
• Canonical SMILES: OC(=O)CSc1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C10H7N3O2S2/c14-8(15)5-16-9-11-12-10-13(9)6-3-1-2-4-7(6)17-10/h1-4H,5H2,(H,14,15)
• InChIKey: TWHOAMHKGIWPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid; 2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid
• IUPAC Traditional name: {7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid; {7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid
• Synonyms: ([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylthio) acetic acid; (Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-acetic acid

Database IDs

• CAS Number: 114722-63-3
• MDL Number: MFCD01184161
• PubChem SID: 160991417
• PubChem CID: 2063836

CALCULATED PROPERTIES

• Acid pKa: 4.0908217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.054012865
• LogD (pH = 7.4): -1.6781532
• Log P: 1.4775
• Molar Refractivity: 78.3048 cm^3
• Polarizability: 25.922346 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.509

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%