2-(benzylamino)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 43882
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(nc(sc1)NCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)NCc1ccccc1
• InChI: InChI=1S/C11H10N2O2S/c14-10(15)9-7-16-11(13-9)12-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)
• InChIKey: XKFYNYLHAGNTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(benzylamino)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(Benzylamino)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06655105
• PubChem SID: 162048645
• PubChem CID: 3752995

CALCULATED PROPERTIES

• Acid pKa: 3.9338546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9735261
• LogD (pH = 7.4): -0.64438856
• Log P: 2.556973
• Molar Refractivity: 62.4303 cm^3
• Polarizability: 23.057674 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%