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

• ChemBase ID: 64666
• Molecular Formular: C10H10ClN3O2
• Molecular Mass: 239.6583
• Monoisotopic Mass: 239.04615426
• SMILES: n1cnc(c2n1cc(c2C)C(=O)OCC)Cl
• Canonical SMILES: Cc1c(cn2c1c(Cl)ncn2)C(=O)OCC
• InChI: InChI=1S/C10H10ClN3O2/c1-3-16-10(15)7-4-14-8(6(7)2)9(11)12-5-13-14/h4-5H,3H2,1-2H3
• InChIKey: ZIMADRWWQDVUQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 427878-41-9
• MDL Number: MFCD08448162
• PubChem SID: 162030405
• PubChem CID: 17998719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.495273
• LogD (pH = 7.4): 2.495273
• Log P: 2.495273
• Molar Refractivity: 72.4803 cm^3
• Polarizability: 23.113533 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%