2-amino-3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]propanoic acid

• ChemBase ID: 235103
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: c1(nc(cs1)CC(C(=O)O)N)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)C(Cc1csc(n1)c1ccccc1Cl)N
• InChI: InChI=1S/C12H11ClN2O2S/c13-9-4-2-1-3-8(9)11-15-7(6-18-11)5-10(14)12(16)17/h1-4,6,10H,5,14H2,(H,16,17)
• InChIKey: SFTXZAJAKVHQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]propanoic acid
• Synonyms: 2-amino-3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD11559612
• PubChem SID: 164291013
• PubChem CID: 71683617

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.13283587
• LogD (pH = 7.4): 0.12679815
• Log P: 0.1328982
• Molar Refractivity: 79.6533 cm^3
• Polarizability: 27.86223 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.4598558
• H Acceptors: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.644

Product Information

• Purity: 95%