1-(propan-2-yl)-1H-1,2,3-benzotriazole-5-carboxylic acid

• ChemBase ID: 74132
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1nc2c(ccc(c2)C(=O)O)n1C(C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)nnn2C(C)C
• InChI: InChI=1S/C10H11N3O2/c1-6(2)13-9-4-3-7(10(14)15)5-8(9)11-12-13/h3-6H,1-2H3,(H,14,15)
• InChIKey: RUTVRAJKELSHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-1,2,3-benzotriazole-5-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-1,2,3-benzotriazole-5-carboxylic acid
• Synonyms: 1-isopropyl-1H-1,2,3-benzotriazole-5-carboxylic acid; 1-Isopropylbenzotriazole-5-carboxylic acid

Database IDs

• CAS Number: 306935-41-1
• MDL Number: MFCD01570664
• PubChem SID: 162039051
• PubChem CID: 2736690

CALCULATED PROPERTIES

• Acid pKa: 3.765071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.119945005
• LogD (pH = 7.4): -1.4221703
• Log P: 1.8559241
• Molar Refractivity: 65.6977 cm^3
• Polarizability: 21.546173 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-230°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%