12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid

• ChemBase ID: 297298
• Molecular Formular: C12H8N2O3S
• Molecular Mass: 260.26852
• Monoisotopic Mass: 260.02556313
• SMILES: Cc1ccc2nc3c(cc(s3)C(=O)O)c(=O)n2c1
• Canonical SMILES: Cc1ccc2n(c1)c(=O)c1c(n2)sc(c1)C(=O)O
• InChI: InChI=1S/C12H8N2O3S/c1-6-2-3-9-13-10-7(11(15)14(9)5-6)4-8(18-10)12(16)17/h2-5H,1H3,(H,16,17)
• InChIKey: BZVUFLZENMQNNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
• IUPAC Traditional name: 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
• Synonyms: 7-Methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 1018571-51-1
• MDL Number: MFCD10007820
• PubChem SID: 180682829
• PubChem CID: 28468177

CALCULATED PROPERTIES

• Acid pKa: 3.3191996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.372955
• LogD (pH = 7.4): -1.6235403
• Log P: 1.6381226
• Molar Refractivity: 68.5573 cm^3
• Polarizability: 24.12251 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%