methyl 4-(3-aminophenyl)-1,3-thiazole-2-carboxylate

• ChemBase ID: 811058
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: s1c(nc(c1)c1cc(ccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(n1)c1cccc(c1)N
• InChI: InChI=1S/C11H10N2O2S/c1-15-11(14)10-13-9(6-16-10)7-3-2-4-8(12)5-7/h2-6H,12H2,1H3
• InChIKey: OAUXBAJKZQHHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-aminophenyl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: methyl 4-(3-aminophenyl)-1,3-thiazole-2-carboxylate
• Synonyms: 4-(3-AMINO-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 885279-72-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.01315
• LogD (pH = 7.4): 2.0171587
• Log P: 2.0172102
• Molar Refractivity: 62.2335 cm^3
• Polarizability: 24.639816 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%