2-(benzylamino)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 83125
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: s1c(cnc1NCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)NCc1ccccc1
• InChI: InChI=1S/C11H10N2O2S/c14-10(15)9-7-13-11(16-9)12-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)
• InChIKey: REVWBJBCAIBQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(benzylamino)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(benzylamino)-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 342405-23-6
• MDL Number: MFCD03086200
• PubChem SID: 162070244
• PubChem CID: 2779647

CALCULATED PROPERTIES

• Acid pKa: 4.05538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8353698
• LogD (pH = 7.4): -0.83004767
• Log P: 2.3035622
• Molar Refractivity: 62.5864 cm^3
• Polarizability: 23.061754 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%