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: 297128
• Molecular Formular: C12H8N2O3S
• Molecular Mass: 260.26852
• Monoisotopic Mass: 260.02556313
• SMILES: COC(=O)c1cc2c(s1)nc1ccccn1c2=O
• Canonical SMILES: COC(=O)c1sc2c(c1)c(=O)n1c(n2)cccc1
• InChI: InChI=1S/C12H8N2O3S/c1-17-12(16)8-6-7-10(18-8)13-9-4-2-3-5-14(9)11(7)15/h2-6H,1H3
• InChIKey: LQLPOPKOTYTEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate
• Synonyms: Methyl 4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylate; 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: 1086386-53-9
• MDL Number: MFCD11655639
• PubChem SID: 180682659
• PubChem CID: 46741432

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9028978
• LogD (pH = 7.4): 1.9029444
• Log P: 1.902945
• Molar Refractivity: 69.0444 cm^3
• Polarizability: 24.360668 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-209°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%