2-[2-(propan-2-yl)-1H-imidazol-1-yl]acetic acid

• ChemBase ID: 18337
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(c(ncc1)C(C)C)CC(=O)O
• Canonical SMILES: CC(c1nccn1CC(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-6(2)8-9-3-4-10(8)5-7(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)
• InChIKey: GDYODZVJBGCMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]acetic acid
• IUPAC Traditional name: (2-isopropylimidazol-1-yl)acetic acid
• Synonyms: (2-Isopropyl-imidazol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD07801136
• PubChem SID: 160981644
• PubChem CID: 6484200

CALCULATED PROPERTIES

• Acid pKa: 3.9671803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37528482
• LogD (pH = 7.4): -0.8361562
• Log P: -0.40248716
• Molar Refractivity: 43.6362 cm^3
• Polarizability: 16.82242 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false