methyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

• ChemBase ID: 63954
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: c1nc(c2cc(cn2n1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cn2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C8H6ClN3O2/c1-14-8(13)5-2-6-7(9)10-4-11-12(6)3-5/h2-4H,1H3
• InChIKey: AFQBPDNQDJCMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1005196-61-1
• MDL Number: MFCD11616515
• PubChem SID: 162029693
• PubChem CID: 21945818

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6250439
• LogD (pH = 7.4): 1.6250439
• Log P: 1.6250439
• Molar Refractivity: 62.6905 cm^3
• Polarizability: 19.538282 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%