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

• ChemBase ID: 12472
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: c1(nc(sc1)N)CC(=O)OC.Cl
• Canonical SMILES: COC(=O)Cc1csc(n1)N.Cl
• InChI: InChI=1S/C6H8N2O2S.ClH/c1-10-5(9)2-4-3-11-6(7)8-4;/h3H,2H2,1H3,(H2,7,8);1H
• InChIKey: DCLJYTHCPIQKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76629-18-0
• MDL Number: MFCD03086082
• PubChem SID: 160975779
• PubChem CID: 6602854

CALCULATED PROPERTIES

• Acid pKa: 16.69953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6169931
• LogD (pH = 7.4): 0.65632856
• Log P: 0.65685534
• Molar Refractivity: 41.1448 cm^3
• Polarizability: 15.64479 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false