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

• ChemBase ID: 124546
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: c1(nn(nn1)CCCC(=O)O)c1c(N)cccc1
• Canonical SMILES: OC(=O)CCCn1nnc(n1)c1ccccc1N
• InChI: InChI=1S/C11H13N5O2/c12-9-5-2-1-4-8(9)11-13-15-16(14-11)7-3-6-10(17)18/h1-2,4-5H,3,6-7,12H2,(H,17,18)
• InChIKey: GIRCUYJRGWVERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218899
• PubChem CID: 50948016

CALCULATED PROPERTIES

• Acid pKa: 4.0170345
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.11810417
• LogD (pH = 7.4): -1.7891189
• Log P: 1.2891135
• Molar Refractivity: 88.8756 cm^3
• Polarizability: 24.717632 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true