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

• ChemBase ID: 29875
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1c(ccc(c1)c1csc(n1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C11H10N2O2S/c1-15-10(14)8-4-2-7(3-5-8)9-6-16-11(12)13-9/h2-6H,1H3,(H2,12,13)
• InChIKey: FKEIGGWJRUYGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
• IUPAC Traditional name: methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
• Synonyms: Methyl 4-(2-aminothiazol-4-yl)benzoate; Methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate; 4-(2-Amino-thiazol-4-yl)-benzoic acid methyl ester

Database IDs

• CAS Number: 206555-77-3
• MDL Number: MFCD03030162
• PubChem SID: 160993182
• PubChem CID: 2060012

CALCULATED PROPERTIES

• Acid pKa: 16.693169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5087113
• LogD (pH = 7.4): 2.5237203
• Log P: 2.5239153
• Molar Refractivity: 62.2296 cm^3
• Polarizability: 24.601152 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Partition Coefficient: 0.567
• Hydrophobicity(logP): 2.312

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%