2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)amino]butanoic acid

• ChemBase ID: 269720
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: c1(n(nnn1)c1ccccc1)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Nc1nnnn1c1ccccc1
• InChI: InChI=1S/C11H13N5O2/c1-2-9(10(17)18)12-11-13-14-15-16(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,17,18)(H,12,13,15)
• InChIKey: JYCXIIPTSPNNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)amino]butanoic acid
• IUPAC Traditional name: 2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)amino]butanoic acid
• Synonyms: 2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)amino]butanoic acid

Database IDs

• MDL Number: MFCD12071845
• PubChem SID: 164325630
• PubChem CID: 43470138

CALCULATED PROPERTIES

• Acid pKa: 3.810245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.04465231
• LogD (pH = 7.4): -1.5206859
• Log P: 1.7369683
• Molar Refractivity: 67.7625 cm^3
• Polarizability: 24.709724 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%