7-chloro-5-thia-1,8,12-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaene-10-carboxylic acid

• ChemBase ID: 81674
• Molecular Formular: C9H4ClN3O2S
• Molecular Mass: 253.66496
• Monoisotopic Mass: 252.97127506
• SMILES: n12c(c(cn1)C(=O)O)nc(c1c2ccs1)Cl
• Canonical SMILES: OC(=O)c1cnn2c1nc(Cl)c1c2ccs1
• InChI: InChI=1S/C9H4ClN3O2S/c10-7-6-5(1-2-16-6)13-8(12-7)4(3-11-13)9(14)15/h1-3H,(H,14,15)
• InChIKey: WZUHBIVKZBNNCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-thia-1,8,12-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaene-10-carboxylic acid
• IUPAC Traditional name: 7-chloro-5-thia-1,8,12-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaene-10-carboxylic acid
• Synonyms: 3-Carboxy-5-chloropyrazolo[1,5-a]thieno[2,3-e]pyrimidine; 5-Chloropyrazolo[1,5-a]thieno[2,3-e]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00206489
• PubChem SID: 162068793
• PubChem CID: 2777606

CALCULATED PROPERTIES

• Acid pKa: 3.4571302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.007018898
• LogD (pH = 7.4): -1.3476442
• Log P: 2.0402033
• Molar Refractivity: 70.1135 cm^3
• Polarizability: 22.982998 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant