ethyl 1-methyl-1H-1,2,3-benzotriazole-5-carboxylate

• ChemBase ID: 68406
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1(nnc2c1ccc(c2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C10H11N3O2/c1-3-15-10(14)7-4-5-9-8(6-7)11-12-13(9)2/h4-6H,3H2,1-2H3
• InChIKey: GMCVREKRSCYEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-1H-1,2,3-benzotriazole-5-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-1,2,3-benzotriazole-5-carboxylate
• Synonyms: ethyl 1-methyl-1H-1,2,3-benzotriazole-5-carboxylate; Ethyl 1-methyl-1H-benzo-[d][1,2,3]triazole-5-carboxylate; Ethyl 1-methyl-1H-benzo[d][1,2,3]triazole-5-carboxylate

Database IDs

• CAS Number: 499785-52-3
• MDL Number: MFCD04110946
• PubChem SID: 162034137
• PubChem CID: 2824048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7852427
• LogD (pH = 7.4): 1.7852432
• Log P: 1.7852432
• Molar Refractivity: 66.048 cm^3
• Polarizability: 21.796951 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%