methyl 4,5-dihydro-1H-imidazole-4-carboxylate hydrochloride

• ChemBase ID: 240338
• Molecular Formular: C5H9ClN2O2
• Molecular Mass: 164.59016
• Monoisotopic Mass: 164.03525522
• SMILES: N1=CNCC1C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1CNC=N1.Cl
• InChI: InChI=1S/C5H8N2O2.ClH/c1-9-5(8)4-2-6-3-7-4;/h3-4H,2H2,1H3,(H,6,7);1H
• InChIKey: CTBZQWYACCNIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dihydro-1H-imidazole-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4,5-dihydro-1H-imidazole-4-carboxylate hydrochloride
• Synonyms: methyl 4,5-dihydro-1H-imidazole-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD22392119
• PubChem SID: 164296248
• PubChem CID: 71756528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.647484
• LogD (pH = 7.4): -1.1523923
• Log P: -0.8435647
• Molar Refractivity: 30.4559 cm^3
• Polarizability: 11.924744 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.157

Product Information

• Purity: 95%