2-[5-(3-methoxyphenyl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid

• ChemBase ID: 18595
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: n1n(nnc1c1cc(OC)ccc1)CC(=O)O
• Canonical SMILES: COc1cccc(c1)c1nnn(n1)CC(=O)O
• InChI: InChI=1S/C10H10N4O3/c1-17-8-4-2-3-7(5-8)10-11-13-14(12-10)6-9(15)16/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: GNGONLZPSUVJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-methoxyphenyl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid
• IUPAC Traditional name: [5-(3-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]acetic acid
• Synonyms: [5-(3-Methoxy-phenyl)-tetrazol-2-yl]-acetic acid; 2-(5-(3-methoxyphenyl)-2H-tetrazol-2-yl)acetic acid

Database IDs

• MDL Number: MFCD03047607
• PubChem SID: 160981902
• PubChem CID: 653685

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6490344
• LogD (pH = 7.4): -1.95058
• Log P: 1.5188159
• Molar Refractivity: 81.184 cm^3
• Polarizability: 22.44857 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.318401

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false