methyl 2-[2-(methylamino)-1,3-thiazol-4-yl]acetate hydrochloride

• ChemBase ID: 274926
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: n1c(scc1CC(=O)OC)NC.Cl
• Canonical SMILES: COC(=O)Cc1csc(n1)NC.Cl
• InChI: InChI=1S/C7H10N2O2S.ClH/c1-8-7-9-5(4-12-7)3-6(10)11-2;/h4H,3H2,1-2H3,(H,8,9);1H
• InChIKey: FKXQHQLTDPDAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(methylamino)-1,3-thiazol-4-yl]acetate hydrochloride
• IUPAC Traditional name: methyl 2-[2-(methylamino)-1,3-thiazol-4-yl]acetate hydrochloride
• Synonyms: methyl 2-[2-(methylamino)-1,3-thiazol-4-yl]acetate hydrochloride

Database IDs

• MDL Number: MFCD18839020
• PubChem SID: 164330836
• PubChem CID: 54593429

CALCULATED PROPERTIES

• Acid pKa: 16.713264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9552205
• LogD (pH = 7.4): 0.9585172
• Log P: 0.9585594
• Molar Refractivity: 46.6382 cm^3
• Polarizability: 17.462263 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.711

Product Information

• Purity: 95%