2-methyl-4,5-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase ID: 240882
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: N1=C(NCC1C(=O)O)C
• Canonical SMILES: CC1=NC(CN1)C(=O)O
• InChI: InChI=1S/C5H8N2O2/c1-3-6-2-4(7-3)5(8)9/h4H,2H2,1H3,(H,6,7)(H,8,9)
• InChIKey: DKAYTUYQCBZFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,5-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 2-methyl-4,5-dihydro-1H-imidazole-4-carboxylic acid
• Synonyms: 2-methyl-4,5-dihydro-1H-imidazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22578449
• PubChem SID: 164296792
• PubChem CID: 15020018

CALCULATED PROPERTIES

• Acid pKa: 2.375319
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5859532
• LogD (pH = 7.4): -2.5875878
• Log P: -2.5858207
• Molar Refractivity: 30.1773 cm^3
• Polarizability: 11.691388 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.477

Product Information

• Purity: 95%