ethyl 5-ethyl-4-hydroxypyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

• ChemBase ID: 63966
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c1(c2c(c(cn2ncn1)C(=O)OCC)CC)O
• Canonical SMILES: CCc1c(cn2c1c(O)ncn2)C(=O)OCC
• InChI: InChI=1S/C11H13N3O3/c1-3-7-8(11(16)17-4-2)5-14-9(7)10(15)12-6-13-14/h5-6H,3-4H2,1-2H3,(H,12,13,15)
• InChIKey: ZCJUMISNPKORHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-ethyl-4-hydroxypyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• IUPAC Traditional name: ethyl 5-ethyl-4-hydroxypyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• Synonyms: Ethyl 5-ethyl-4-hydroxypyrrolo[1,2-f][1,2,4]triazine-6-carboxylate

Database IDs

• CAS Number: 310436-60-3
• MDL Number: MFCD12756029
• PubChem SID: 162029705
• PubChem CID: 54539866

CALCULATED PROPERTIES

• Acid pKa: 12.778704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4065123
• LogD (pH = 7.4): 2.4065104
• Log P: 2.4065123
• Molar Refractivity: 73.5096 cm^3
• Polarizability: 23.590525 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%