methyl 3-(1H-imidazol-4-yl)propanoate hydrochloride

• ChemBase ID: 271691
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: n1c(c[nH]c1)CCC(=O)OC.Cl
• Canonical SMILES: COC(=O)CCc1c[nH]cn1.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c1-11-7(10)3-2-6-4-8-5-9-6;/h4-5H,2-3H2,1H3,(H,8,9);1H
• InChIKey: AITCRIQOLWJSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-imidazol-4-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-(1H-imidazol-4-yl)propanoate hydrochloride
• Synonyms: methyl 3-(1H-imidazol-4-yl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD08061575
• PubChem SID: 164327601
• PubChem CID: 18433479

CALCULATED PROPERTIES

• Acid pKa: 13.1117735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8386676
• LogD (pH = 7.4): -0.09687466
• Log P: -0.043097235
• Molar Refractivity: 39.2667 cm^3
• Polarizability: 15.310827 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.122

Product Information

• Purity: 95%