2-[5-(pyridin-3-yl)-1H-1,2,3,4-tetrazol-1-yl]propanoic acid

• ChemBase ID: 242067
• Molecular Formular: C9H9N5O2
• Molecular Mass: 219.20006
• Monoisotopic Mass: 219.07562455
• SMILES: n1(c(nnn1)c1cnccc1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nnnc1c1cccnc1)C
• InChI: InChI=1S/C9H9N5O2/c1-6(9(15)16)14-8(11-12-13-14)7-3-2-4-10-5-7/h2-6H,1H3,(H,15,16)
• InChIKey: DOTZOJLQLAHXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21676532
• PubChem SID: 164297977
• PubChem CID: 66042382

CALCULATED PROPERTIES

• Acid pKa: 3.2905426
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7891074
• LogD (pH = 7.4): -3.167673
• Log P: -0.59780294
• Molar Refractivity: 77.0578 cm^3
• Polarizability: 20.883665 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.317

Product Information

• Purity: 95%