4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid

• ChemBase ID: 31032
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: c12c(nc3n(c1=O)CCC3)sc(c2C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C11H10N2O3S/c1-5-7-9(17-8(5)11(15)16)12-6-3-2-4-13(6)10(7)14/h2-4H2,1H3,(H,15,16)
• InChIKey: CGMSUQZPVGUTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^3,^7]dodeca-3(7),4,8-triene-5-carboxylic acid; 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),4,8-triene-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^3,^7]dodeca-3(7),4,8-triene-5-carboxylic acid; 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),4,8-triene-5-carboxylic acid
• Synonyms: 3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylic acid; 3-Methyl-4-oxo-4,6,7,8-tetrahydro-pyrrolo[1,2-a]-thieno[2,3-d]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04624240
• PubChem SID: 160994339
• PubChem CID: 2400438

CALCULATED PROPERTIES

• Acid pKa: 3.1604612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8528559
• LogD (pH = 7.4): -1.9802884
• Log P: 1.3008399
• Molar Refractivity: 63.5291 cm^3
• Polarizability: 22.72808 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): 1.039

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%