5-amino-1-benzyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 36963
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(c(c(nn1)C(=O)O)N)Cc1ccccc1
• Canonical SMILES: OC(=O)c1nnn(c1N)Cc1ccccc1
• InChI: InChI=1S/C10H10N4O2/c11-9-8(10(15)16)12-13-14(9)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H,15,16)
• InChIKey: BKIMAZAMIHCYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-benzyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1-benzyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-Amino-1-benzyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• CAS Number: 25784-56-9
• MDL Number: MFCD02219534
• PubChem SID: 161000270
• PubChem CID: 225434

CALCULATED PROPERTIES

• Acid pKa: 3.6603878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13937925
• LogD (pH = 7.4): -1.6228147
• Log P: 1.6985015
• Molar Refractivity: 68.7689 cm^3
• Polarizability: 21.148907 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.543

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%