3-methyl-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)butanoic acid

• ChemBase ID: 262840
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: n1(nc(nn1)c1ccccc1)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(n1nnc(n1)c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C12H14N4O2/c1-8(2)10(12(17)18)16-14-11(13-15-16)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,17,18)
• InChIKey: FGAZTRCSRQPMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11522986
• PubChem SID: 164318750
• PubChem CID: 43176435

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.9221017
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5284714
• LogD (pH = 7.4): -0.11636834
• Log P: 3.1135054
• Molar Refractivity: 88.2103 cm^3
• Polarizability: 25.39523 Å^3
• Polar Surface Area: 80.9 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.507

Product Information

• Purity: 95%