4-(1H-1,2,3-benzotriazol-5-ylformamido)butanoic acid

• ChemBase ID: 237594
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCCC(=O)O)c2
• Canonical SMILES: OC(=O)CCCNC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C11H12N4O3/c16-10(17)2-1-5-12-11(18)7-3-4-8-9(6-7)14-15-13-8/h3-4,6H,1-2,5H2,(H,12,18)(H,16,17)(H,13,14,15)
• InChIKey: JIUIGLKVQFAWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3-benzotriazol-5-ylformamido)butanoic acid
• IUPAC Traditional name: 4-(1H-1,2,3-benzotriazol-5-ylformamido)butanoic acid
• Synonyms: 4-(1H-1,2,3-benzotriazol-5-ylformamido)butanoic acid

Database IDs

• MDL Number: MFCD11549773
• PubChem SID: 164293504
• PubChem CID: 43355107

CALCULATED PROPERTIES

• Acid pKa: 4.092012
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0429375
• LogD (pH = 7.4): -2.7846467
• Log P: 0.37925577
• Molar Refractivity: 63.5722 cm^3
• Polarizability: 24.531147 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 0.798

Product Information

• Purity: 95%