methyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 290438
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: O=C(c1c(c2ccccc2)nc(N)s1)OC
• Canonical SMILES: COC(=O)c1sc(nc1c1ccccc1)N
• InChI: InChI=1S/C11H10N2O2S/c1-15-10(14)9-8(13-11(12)16-9)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13)
• InChIKey: CEMUUPHRYZQKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
• Synonyms: Methyl 2-amino-4-phenylthiazole-5-carboxylate

Database IDs

• CAS Number: 893652-36-3
• PubChem SID: 180675969
• PubChem CID: 34056169

CALCULATED PROPERTIES

• Acid pKa: 15.134972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6562564
• LogD (pH = 7.4): 2.6563535
• Log P: 2.6563547
• Molar Refractivity: 62.0137 cm^3
• Polarizability: 24.628805 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%