3-{[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]formamido}propanoic acid

• ChemBase ID: 236666
• Molecular Formular: C11H11N5O3
• Molecular Mass: 261.23674
• Monoisotopic Mass: 261.08618924
• SMILES: n1n[nH]c(n1)c1ccc(C(=O)NCCC(=O)O)cc1
• Canonical SMILES: OC(=O)CCNC(=O)c1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C11H11N5O3/c17-9(18)5-6-12-11(19)8-3-1-7(2-4-8)10-13-15-16-14-10/h1-4H,5-6H2,(H,12,19)(H,17,18)(H,13,14,15,16)
• InChIKey: XZTUFJFHZZRGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 3-{[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]formamido}propanoic acid
• Synonyms: 3-{[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]formamido}propanoic acid

Database IDs

• MDL Number: MFCD12544347
• PubChem SID: 164292576
• PubChem CID: 43354759

CALCULATED PROPERTIES

• Acid pKa: 3.8986163
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4360294
• LogD (pH = 7.4): -4.6219907
• Log P: 0.043118294
• Molar Refractivity: 78.1793 cm^3
• Polarizability: 24.642561 Å^3
• Polar Surface Area: 120.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.215

Product Information

• Purity: 95%