ethyl 4-hydroxy-5-(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

• ChemBase ID: 63613
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: n1cnn2c(c(c(C(=O)OCC)c2)C(C)C)c1O
• Canonical SMILES: CCOC(=O)c1cn2c(c1C(C)C)c(O)ncn2
• InChI: InChI=1S/C12H15N3O3/c1-4-18-12(17)8-5-15-10(9(8)7(2)3)11(16)13-6-14-15/h5-7H,4H2,1-3H3,(H,13,14,16)
• InChIKey: VTASDCRFXWOYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-5-(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-5-isopropylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• Synonyms: Ethyl 4-hydroxy-5-isopropylpyrrolo[1,2-f][1,2,4]triazine-6-carboxylate

Database IDs

• CAS Number: 651744-40-0
• MDL Number: MFCD11976589
• PubChem SID: 162029352
• PubChem CID: 10014946

CALCULATED PROPERTIES

• Acid pKa: 12.755633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6935313
• LogD (pH = 7.4): 2.6935294
• Log P: 2.6935313
• Molar Refractivity: 78.0582 cm^3
• Polarizability: 25.422417 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%