methyl 10-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: 297179
• Molecular Formular: C13H10N2O3S
• Molecular Mass: 274.2951
• Monoisotopic Mass: 274.04121319
• SMILES: Cc1cccn2c1nc1c(c2=O)cc(s1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1)c(=O)n1c(n2)c(C)ccc1
• InChI: InChI=1S/C13H10N2O3S/c1-7-4-3-5-15-10(7)14-11-8(12(15)16)6-9(19-11)13(17)18-2/h3-6H,1-2H3
• InChIKey: XRKJCKITLQSPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 10-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 10-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 9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylate; 9-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: 1086386-55-1
• MDL Number: MFCD11655640
• PubChem SID: 180682710
• PubChem CID: 46741433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2984316
• LogD (pH = 7.4): 2.2984948
• Log P: 2.2984955
• Molar Refractivity: 73.4015 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: 190-191°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%