6-(benzyloxy)-4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine

• ChemBase ID: 63952
• Molecular Formular: C14H12ClN3O
• Molecular Mass: 273.71758
• Monoisotopic Mass: 273.0668897
• SMILES: c1(c2n(cc1OCc1ccccc1)ncnc2Cl)C
• Canonical SMILES: Clc1ncnn2c1c(C)c(c2)OCc1ccccc1
• InChI: InChI=1S/C14H12ClN3O/c1-10-12(19-8-11-5-3-2-4-6-11)7-18-13(10)14(15)16-9-17-18/h2-7,9H,8H2,1H3
• InChIKey: JNAABNDXDSYVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine
• IUPAC Traditional name: 6-(benzyloxy)-4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine
• Synonyms: 6-Benzyloxy-4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine

Database IDs

• CAS Number: 649736-27-6
• MDL Number: MFCD11869899
• PubChem SID: 162029691
• PubChem CID: 11637630

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7017386
• LogD (pH = 7.4): 3.7017896
• Log P: 3.70179
• Molar Refractivity: 86.7822 cm^3
• Polarizability: 28.889805 Å^3
• Polar Surface Area: 39.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%