N-(3-chloro-2-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 231622
• Molecular Formular: C10H11ClN2S
• Molecular Mass: 226.72574
• Monoisotopic Mass: 226.03314704
• SMILES: C1(=NCCS1)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1C)NC1=NCCS1
• InChI: InChI=1S/C10H11ClN2S/c1-7-8(11)3-2-4-9(7)13-10-12-5-6-14-10/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: GGIYCALCWUWLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-2-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(3-chloro-2-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (3-Chloro-2-methyl-phenyl)-(4,5-dihydro-thiazol-2-yl)-amine

Database IDs

• CAS Number: 36318-59-9
• MDL Number: MFCD03976131
• PubChem SID: 164287532
• PubChem CID: 2423938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6495478
• LogD (pH = 7.4): 3.474018
• Log P: 3.5074701
• Molar Refractivity: 63.8743 cm^3
• Polarizability: 23.703165 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%