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

• ChemBase ID: 121379
• Molecular Formular: C13H17N5O4
• Molecular Mass: 307.30518
• Monoisotopic Mass: 307.12805405
• SMILES: c1(nn(nn1)CCCC(=O)O)c1c(cc(c(c1)OC)OC)N
• Canonical SMILES: COc1cc(c(cc1OC)N)c1nnn(n1)CCCC(=O)O
• InChI: InChI=1S/C13H17N5O4/c1-21-10-6-8(9(14)7-11(10)22-2)13-15-17-18(16-13)5-3-4-12(19)20/h6-7H,3-5,14H2,1-2H3,(H,19,20)
• InChIKey: KWDZYTYVPNWNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215732
• PubChem CID: 51048377

CALCULATED PROPERTIES

• Acid pKa: 3.8280394
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.73386717
• LogD (pH = 7.4): -2.305765
• Log P: 0.8110167
• Molar Refractivity: 101.802 cm^3
• Polarizability: 29.815062 Å^3
• Polar Surface Area: 125.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true