3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid hydrochloride

• ChemBase ID: 262217
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: c1(n(ccn1)C)SCCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCSc1nccn1C.Cl
• InChI: InChI=1S/C7H10N2O2S.ClH/c1-9-4-3-8-7(9)12-5-2-6(10)11;/h3-4H,2,5H2,1H3,(H,10,11);1H
• InChIKey: PSHQFQPDGYMXCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[(1-methylimidazol-2-yl)sulfanyl]propanoic acid hydrochloride
• Synonyms: 3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12913099
• PubChem SID: 164318127
• PubChem CID: 45792002

CALCULATED PROPERTIES

• Acid pKa: 3.9336514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4335177
• LogD (pH = 7.4): -1.9877607
• Log P: -0.19536708
• Molar Refractivity: 46.9749 cm^3
• Polarizability: 18.064016 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.644

Product Information

• Purity: 95%