ethyl 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylate hydrochloride

• ChemBase ID: 232800
• Molecular Formular: C14H17ClN2O2S
• Molecular Mass: 312.81498
• Monoisotopic Mass: 312.06992647
• SMILES: c1(c(nc(s1)NCc1ccccc1)C)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NCc1ccccc1.Cl
• InChI: InChI=1S/C14H16N2O2S.ClH/c1-3-18-13(17)12-10(2)16-14(19-12)15-9-11-7-5-4-6-8-11;/h4-8H,3,9H2,1-2H3,(H,15,16);1H
• InChIKey: IYGLNBZCWXZISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylate hydrochloride
• Synonyms: ethyl 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylate hydrochloride

Database IDs

• CAS Number: 15087-95-3
• MDL Number: MFCD08447212
• PubChem SID: 164288710
• PubChem CID: 42914882

CALCULATED PROPERTIES

• Acid pKa: 13.733807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1375878
• LogD (pH = 7.4): 3.1376336
• Log P: 3.1376343
• Molar Refractivity: 76.6956 cm^3
• Polarizability: 28.726597 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.631

Product Information

• Purity: 95%
• Salt Data: HCl