methyl 2-amino-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoate

• ChemBase ID: 124258
• Molecular Formular: C10H11N5O2
• Molecular Mass: 233.22664
• Monoisotopic Mass: 233.09127462
• SMILES: c1(nn(nn1)C)c1cc(c(C(=O)OC)cc1)N
• Canonical SMILES: COC(=O)c1ccc(cc1N)c1nnn(n1)C
• InChI: InChI=1S/C10H11N5O2/c1-15-13-9(12-14-15)6-3-4-7(8(11)5-6)10(16)17-2/h3-5H,11H2,1-2H3
• InChIKey: WKSTXYKJXQVSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoate
• IUPAC Traditional name: methyl 2-amino-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoate
• Synonyms: methyl 2-amino-4-(2-methyl-2H-tetrazol-5-yl)benzoate

Database IDs

• PubChem SID: 162218611
• PubChem CID: 49652001

CALCULATED PROPERTIES

• Acid pKa: 18.140326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1129436
• LogD (pH = 7.4): 2.1129591
• Log P: 2.1129594
• Molar Refractivity: 85.3619 cm^3
• Polarizability: 23.030767 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true