methyl 3-(2-methyl-1H-imidazol-1-yl)propanoate

• ChemBase ID: 121323
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(c(ncc1)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1ccnc1C
• InChI: InChI=1S/C8H12N2O2/c1-7-9-4-6-10(7)5-3-8(11)12-2/h4,6H,3,5H2,1-2H3
• InChIKey: JMVWOVMCISTHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methyl-1H-imidazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(2-methylimidazol-1-yl)propanoate
• Synonyms: methyl 3-(2-methyl-1H-imidazol-1-yl)propanoate

Database IDs

• MDL Number: MFCD02972826
• PubChem SID: 162215676
• PubChem CID: 4308131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9500271
• LogD (pH = 7.4): -0.18119708
• Log P: 0.06240669
• Molar Refractivity: 43.9033 cm^3
• Polarizability: 17.066874 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.328

Product Information

• Purity: 95%