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

• ChemBase ID: 278683
• Molecular Formular: C9H9N5O2
• Molecular Mass: 219.20006
• Monoisotopic Mass: 219.07562455
• SMILES: n1(c2c(C(=O)O)ccc(c2)N)nnnc1C
• Canonical SMILES: Nc1ccc(c(c1)n1nnnc1C)C(=O)O
• InChI: InChI=1S/C9H9N5O2/c1-5-11-12-13-14(5)8-4-6(10)2-3-7(8)9(15)16/h2-4H,10H2,1H3,(H,15,16)
• InChIKey: RYHJBANFFDGEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18270856
• PubChem SID: 164334593
• PubChem CID: 53626268

CALCULATED PROPERTIES

• Acid pKa: 4.097679
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5704944
• LogD (pH = 7.4): -3.2082222
• Log P: -0.3041392
• Molar Refractivity: 59.3902 cm^3
• Polarizability: 20.963985 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.595

Product Information

• Purity: 95%