ethyl 6,8-dimethyl-1-oxo-4-sulfanyl-1H,2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate

• ChemBase ID: 265808
• Molecular Formular: C11H13N3O3S
• Molecular Mass: 267.30422
• Monoisotopic Mass: 267.06776229
• SMILES: n12c(c(c(c1C)C(=O)OCC)C)c(=O)[nH]nc2S
• Canonical SMILES: CCOC(=O)c1c(C)c2n(c1C)c(S)n[nH]c2=O
• InChI: InChI=1S/C11H13N3O3S/c1-4-17-10(16)7-5(2)8-9(15)12-13-11(18)14(8)6(7)3/h4H2,1-3H3,(H,12,15)(H,13,18)
• InChIKey: JIVFXZJGIBYUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,8-dimethyl-1-oxo-4-sulfanyl-1H,2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
• IUPAC Traditional name: ethyl 6,8-dimethyl-1-oxo-4-sulfanyl-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
• Synonyms: ethyl 6,8-dimethyl-1-oxo-4-sulfanyl-1H,2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate

Database IDs

• MDL Number: MFCD14705854
• PubChem SID: 164321718
• PubChem CID: 47002521

CALCULATED PROPERTIES

• Acid pKa: 13.389992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.814793
• LogD (pH = 7.4): 1.8147929
• Log P: 1.8147933
• Molar Refractivity: 70.0288 cm^3
• Polarizability: 25.685595 Å^3
• Polar Surface Area: 72.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.382

Product Information

• Purity: 95%