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

• ChemBase ID: 286535
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCCCC(=O)O)c2
• Canonical SMILES: OC(=O)CCCCNC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C12H14N4O3/c17-11(18)3-1-2-6-13-12(19)8-4-5-9-10(7-8)15-16-14-9/h4-5,7H,1-3,6H2,(H,13,19)(H,17,18)(H,14,15,16)
• InChIKey: GNVDXPHEPITNEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19411195
• PubChem SID: 180672066
• PubChem CID: 64061497

CALCULATED PROPERTIES

• Acid pKa: 4.0864925
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.60364085
• LogD (pH = 7.4): -2.3435168
• Log P: 0.82382447
• Molar Refractivity: 68.1732 cm^3
• Polarizability: 26.362171 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.751

Product Information

• Purity: 95%