N-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 265378
• Molecular Formular: C10H11ClN2S
• Molecular Mass: 226.72574
• Monoisotopic Mass: 226.03314704
• SMILES: C1(=NCCS1)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNC1=NCCS1
• InChI: InChI=1S/C10H11ClN2S/c11-9-3-1-8(2-4-9)7-13-10-12-5-6-14-10/h1-4H,5-7H2,(H,12,13)
• InChIKey: IASPZIUPJFUGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: N-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD01681683
• PubChem SID: 164321288
• PubChem CID: 1214898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49304032
• LogD (pH = 7.4): 1.6837316
• Log P: 2.8120534
• Molar Refractivity: 61.8873 cm^3
• Polarizability: 23.774487 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.785

Product Information

• Purity: 95%