methyl 3-(2-amino-1,3-thiazol-4-yl)propanoate hydrochloride

• ChemBase ID: 12860
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: c1(nc(sc1)N)CCC(=O)OC.Cl
• Canonical SMILES: COC(=O)CCc1csc(n1)N.Cl
• InChI: InChI=1S/C7H10N2O2S.ClH/c1-11-6(10)3-2-5-4-12-7(8)9-5;/h4H,2-3H2,1H3,(H2,8,9);1H
• InChIKey: ILKHKOJGFKFKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-amino-1,3-thiazol-4-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-(2-amino-1,3-thiazol-4-yl)propanoate hydrochloride
• Synonyms: 3-(2-Amino-thiazol-4-yl)-propionic acid methyl ester hydrochloride

Database IDs

• MDL Number: MFCD02017544
• PubChem SID: 160976167
• PubChem CID: 44656164

CALCULATED PROPERTIES

• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.734093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5284735
• LogD (pH = 7.4): 0.588662
• Log P: 0.58948964
• Molar Refractivity: 45.694 cm^3
• Polarizability: 17.462795 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false