3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid

• ChemBase ID: 13025
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1nc(n(c1)CCC(=O)O)C(C)C
• Canonical SMILES: CC(c1nccn1CCC(=O)O)C
• InChI: InChI=1S/C9H14N2O2/c1-7(2)9-10-4-6-11(9)5-3-8(12)13/h4,6-7H,3,5H2,1-2H3,(H,12,13)
• InChIKey: CCERZQAOAPQXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-(2-isopropylimidazol-1-yl)propanoic acid
• Synonyms: 3-(2-Isopropyl-imidazol-1-yl)-propionic acid; 3-(2-isopropyl-1H-imidazol-1-yl)propanoic acid

Database IDs

• CAS Number: 462068-54-8; 462068-54-8
• MDL Number: MFCD02737576
• PubChem SID: 160976332
• PubChem CID: 747640

CALCULATED PROPERTIES

• Acid pKa: 4.417157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.115953304
• LogD (pH = 7.4): -0.59569657
• Log P: -0.15160823
• Molar Refractivity: 48.3356 cm^3
• Polarizability: 18.65306 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.802

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%