2-methyl-3-(2-methyl-1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 30685
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(c(ncc1)C)CC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Cn1ccnc1C
• InChI: InChI=1S/C8H12N2O2/c1-6(8(11)12)5-10-4-3-9-7(10)2/h3-4,6H,5H2,1-2H3,(H,11,12)
• InChIKey: BJAINAMYPIMBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(2-methyl-1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-3-(2-methylimidazol-1-yl)propanoic acid
• Synonyms: 2-methyl-3-(2-methyl-1H-imidazol-1-yl)propanoic acid; 2-Methyl-3-(2-methyl-imidazol-1-yl)-propionic acid

Database IDs

• CAS Number: 696646-15-8
• MDL Number: MFCD03834495
• PubChem SID: 160993992
• PubChem CID: 3154657

CALCULATED PROPERTIES

• Acid pKa: 4.288458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82611185
• LogD (pH = 7.4): -1.1601491
• Log P: -0.8498872
• Molar Refractivity: 43.7087 cm^3
• Polarizability: 16.823866 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.327

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%