methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate

• ChemBase ID: 40651
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: n1c(c(sc1N)C)CC(=O)OC
• Canonical SMILES: Cc1sc(nc1CC(=O)OC)N
• InChI: InChI=1S/C7H10N2O2S/c1-4-5(3-6(10)11-2)9-7(8)12-4/h3H2,1-2H3,(H2,8,9)
• InChIKey: LJTGLNPZNUZMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate
• Synonyms: methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate; Methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)-acetate

Database IDs

• CAS Number: 72054-60-5; 259654-73-4
• MDL Number: MFCD00662517
• PubChem SID: 162045414
• PubChem CID: 2763571

CALCULATED PROPERTIES

• Acid pKa: 17.679798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1771884
• LogD (pH = 7.4): 1.3008695
• Log P: 1.3027161
• Molar Refractivity: 46.2011 cm^3
• Polarizability: 17.387653 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%