methyl 4-oxo-1H,4H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

• ChemBase ID: 63964
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: n1c[nH]n2c(c1=O)cc(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1cn2c(c1)c(=O)nc[nH]2
• InChI: InChI=1S/C8H7N3O3/c1-14-8(13)5-2-6-7(12)9-4-10-11(6)3-5/h2-4H,1H3,(H,9,10,12)
• InChIKey: KRQDYPYRSYZDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-1H,4H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• IUPAC Traditional name: methyl 4-oxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• Synonyms: Methyl 4-hydroxypyrrolo[1,2-f][1,2,4] triazine-6-carboxylate

Database IDs

• CAS Number: 900783-11-1
• MDL Number: MFCD19443963
• PubChem SID: 162029703
• PubChem CID: 66521729

CALCULATED PROPERTIES

• Acid pKa: 8.335863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12915173
• LogD (pH = 7.4): -0.1718876
• Log P: -0.12856826
• Molar Refractivity: 59.1561 cm^3
• Polarizability: 17.459682 Å^3
• Polar Surface Area: 72.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%