2-amino-4-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)benzoic acid

• ChemBase ID: 124122
• Molecular Formular: C10H11N5O2
• Molecular Mass: 233.22664
• Monoisotopic Mass: 233.09127462
• SMILES: c1(nn(nn1)CC)c1cc(c(C(=O)O)cc1)N
• Canonical SMILES: CCn1nnc(n1)c1ccc(c(c1)N)C(=O)O
• InChI: InChI=1S/C10H11N5O2/c1-2-15-13-9(12-14-15)6-3-4-7(10(16)17)8(11)5-6/h3-5H,2,11H2,1H3,(H,16,17)
• InChIKey: RFLMYCMCUMIADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)benzoic acid
• IUPAC Traditional name: 2-amino-4-(2-ethyl-1,2,3,4-tetrazol-5-yl)benzoic acid
• Synonyms: 2-amino-4-(2-ethyl-2H-tetrazol-5-yl)benzoic acid

Database IDs

• PubChem SID: 162218475
• PubChem CID: 28643096

CALCULATED PROPERTIES

• Acid pKa: 4.391716
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8009343
• LogD (pH = 7.4): -0.9591997
• Log P: 1.979377
• Molar Refractivity: 85.3414 cm^3
• Polarizability: 22.78824 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true