3-(3-methoxyphenyl)-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoic acid

• ChemBase ID: 258991
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: n1(C(C(=O)O)Cc2cc(OC)ccc2)nnnc1C
• Canonical SMILES: COc1cccc(c1)CC(n1nnnc1C)C(=O)O
• InChI: InChI=1S/C12H14N4O3/c1-8-13-14-15-16(8)11(12(17)18)7-9-4-3-5-10(6-9)19-2/h3-6,11H,7H2,1-2H3,(H,17,18)
• InChIKey: DWCFCECCPNDJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857906
• PubChem SID: 164314901
• PubChem CID: 42962341

CALCULATED PROPERTIES

• Acid pKa: 3.4705915
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9988169
• LogD (pH = 7.4): -2.362802
• Log P: 1.0211791
• Molar Refractivity: 79.636 cm^3
• Polarizability: 25.38766 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.14

Product Information

• Purity: 95%