1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]pyrrolidin-2-one

• ChemBase ID: 250322
• Molecular Formular: C13H13N3OS
• Molecular Mass: 259.32682
• Monoisotopic Mass: 259.07793305
• SMILES: n1c(scc1c1ccc(N2C(=O)CCC2)cc1)N
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C13H13N3OS/c14-13-15-11(8-18-13)9-3-5-10(6-4-9)16-7-1-2-12(16)17/h3-6,8H,1-2,7H2,(H2,14,15)
• InChIKey: OFSONEPCPBZQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]pyrrolidin-2-one
• Synonyms: 1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD07345587
• PubChem SID: 164306232
• PubChem CID: 7064013

CALCULATED PROPERTIES

• Acid pKa: 16.705194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8336791
• LogD (pH = 7.4): 1.8490185
• Log P: 1.8492178
• Molar Refractivity: 71.0785 cm^3
• Polarizability: 28.007425 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%