methyl 2-(2-amino-1,3-thiazol-5-yl)acetate

• ChemBase ID: 18314
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(ncc(s1)CC(=O)OC)N
• Canonical SMILES: COC(=O)Cc1cnc(s1)N
• InChI: InChI=1S/C6H8N2O2S/c1-10-5(9)2-4-3-8-6(7)11-4/h3H,2H2,1H3,(H2,7,8)
• InChIKey: SAQBFOVDJDGAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-amino-1,3-thiazol-5-yl)acetate
• IUPAC Traditional name: methyl 2-(2-amino-1,3-thiazol-5-yl)acetate
• Synonyms: (2-Amino-thiazol-5-yl)-acetic acid methyl ester

Database IDs

• CAS Number: 110295-93-7
• MDL Number: MFCD04341427
• PubChem SID: 160981621
• PubChem CID: 963498

CALCULATED PROPERTIES

• Acid pKa: 16.685583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33592796
• LogD (pH = 7.4): 0.40251154
• Log P: 0.4034444
• Molar Refractivity: 41.3009 cm^3
• Polarizability: 15.64622 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