methyl 4-hydroxy-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

• ChemBase ID: 63965
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: n1c(c2c(c(cn2nc1)C(=O)OC)C)O
• Canonical SMILES: COC(=O)c1cn2c(c1C)c(O)ncn2
• InChI: InChI=1S/C9H9N3O3/c1-5-6(9(14)15-2)3-12-7(5)8(13)10-4-11-12/h3-4H,1-2H3,(H,10,11,13)
• InChIKey: PMKPHIGFZNWPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• Synonyms: Methyl 4-hydroxy-5-methylpyrrolo[1,2-f][1,2,4] triazine-6-carboxylate

Database IDs

• CAS Number: 310431-29-9
• MDL Number: MFCD10565691
• PubChem SID: 162029704
• PubChem CID: 16202361

CALCULATED PROPERTIES

• Acid pKa: 12.801949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6051356
• LogD (pH = 7.4): 1.6051339
• Log P: 1.6051357
• Molar Refractivity: 64.16 cm^3
• Polarizability: 19.93293 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%