3-[4-(propan-2-yloxy)phenyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid

• ChemBase ID: 76735
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: n1nncn1C(c1ccc(cc1)OC(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CC(n1cnnn1)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C13H16N4O3/c1-9(2)20-11-5-3-10(4-6-11)12(7-13(18)19)17-8-14-15-16-17/h3-6,8-9,12H,7H2,1-2H3,(H,18,19)
• InChIKey: XCZNTVSVPYVPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yloxy)phenyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-isopropoxyphenyl)-3-(1,2,3,4-tetrazol-1-yl)propanoic acid
• Synonyms: 3-(4-Isopropoxyphenyl)-3-(1H-tetrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD04042431
• PubChem SID: 162041638
• PubChem CID: 3687816

CALCULATED PROPERTIES

• Acid pKa: 3.5150902
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.50951535
• LogD (pH = 7.4): -1.9031681
• Log P: 1.4676596
• Molar Refractivity: 84.232 cm^3
• Polarizability: 27.287354 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant