4-(2-methyl-1H-imidazol-1-yl)butanoic acid

• ChemBase ID: 17896
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(c(ncc1)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1ccnc1C
• InChI: InChI=1S/C8H12N2O2/c1-7-9-4-6-10(7)5-2-3-8(11)12/h4,6H,2-3,5H2,1H3,(H,11,12)
• InChIKey: ILAKRGWTYGOVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)butanoic acid
• Synonyms: 4-(2-Methyl-imidazol-1-yl)-butyric acid; 4-(2-methyl-1H-imidazol-1-yl)butanoic acid

Database IDs

• CAS Number: 110525-54-7
• MDL Number: MFCD01721737
• PubChem SID: 160981203
• PubChem CID: 3066546

CALCULATED PROPERTIES

• Acid pKa: 4.3613453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.076564
• LogD (pH = 7.4): -1.4134045
• Log P: -1.1020328
• Molar Refractivity: 43.8892 cm^3
• Polarizability: 16.823915 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Partition Coefficient: 0.399
• Hydrophobicity(logP): 0.221

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%