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

• ChemBase ID: 285526
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: n1(c(nnn1)C(C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnnc1C(C)C
• InChI: InChI=1S/C6H10N4O2/c1-4(2)6-7-8-9-10(6)3-5(11)12/h4H,3H2,1-2H3,(H,11,12)
• InChIKey: XJDCALQXLFYKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(propan-2-yl)-1H-1,2,3,4-tetrazol-1-yl]acetic acid
• IUPAC Traditional name: (5-isopropyl-1,2,3,4-tetrazol-1-yl)acetic acid
• Synonyms: 2-[5-(propan-2-yl)-1H-1,2,3,4-tetrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD19282236
• PubChem SID: 180671057
• PubChem CID: 64980958

CALCULATED PROPERTIES

• Acid pKa: 3.4878974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8060759
• LogD (pH = 7.4): -3.181698
• Log P: 0.19728187
• Molar Refractivity: 53.2613 cm^3
• Polarizability: 15.198074 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.202

Product Information

• Purity: 95%