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

• ChemBase ID: 262872
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(c(nc(s1)N)c1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1sc(nc1c1ccccc1)N
• InChI: InChI=1S/C12H12N2O2S/c1-16-10(15)7-9-11(14-12(13)17-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,14)
• InChIKey: UEALQOSQARFHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08446717
• PubChem SID: 164318782
• PubChem CID: 18946572

CALCULATED PROPERTIES

• Acid pKa: 16.555128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4288595
• LogD (pH = 7.4): 2.4364228
• Log P: 2.43652
• Molar Refractivity: 66.0651 cm^3
• Polarizability: 26.466774 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.705

Product Information

• Purity: 95%