1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid

• ChemBase ID: 234457
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n1nc2c(n1CC)ccc(C(=O)O)c2
• Canonical SMILES: CCn1nnc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C9H9N3O2/c1-2-12-8-4-3-6(9(13)14)5-7(8)10-11-12/h3-5H,2H2,1H3,(H,13,14)
• InChIKey: YFLSBGGTASGZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid
• IUPAC Traditional name: 1-ethyl-1,2,3-benzotriazole-5-carboxylic acid
• Synonyms: 1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD05270868
• PubChem SID: 164290367
• PubChem CID: 2103992

CALCULATED PROPERTIES

• Acid pKa: 3.7651083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29659528
• LogD (pH = 7.4): -1.8387294
• Log P: 1.439349
• Molar Refractivity: 61.2789 cm^3
• Polarizability: 19.70906 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%