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

• ChemBase ID: 297213
• Molecular Formular: C13H10N2O3S
• Molecular Mass: 274.2951
• Monoisotopic Mass: 274.04121319
• SMILES: Cc1ccc2nc3c(cc(s3)C(=O)OC)c(=O)n2c1
• Canonical SMILES: COC(=O)c1sc2c(c1)c(=O)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C13H10N2O3S/c1-7-3-4-10-14-11-8(12(16)15(10)6-7)5-9(19-11)13(17)18-2/h3-6H,1-2H3
• InChIKey: JILYVPYOCRWJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate
• IUPAC Traditional name: methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate
• Synonyms: 7-Methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylic acid methyl ester; Methyl 7-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylate; 7-甲基-4-羰基-4H-吡啶并[1,2-a]噻吩并[2,3-d]嘧啶-2-羧酸甲酯

Database IDs

• CAS Number: 1086386-51-7
• MDL Number: MFCD11655638
• PubChem SID: 180682744
• PubChem CID: 46741431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.146258
• LogD (pH = 7.4): 2.1463058
• Log P: 2.1463063
• Molar Refractivity: 73.3264 cm^3
• Polarizability: 26.185596 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-237°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%