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

• ChemBase ID: 233453
• Molecular Formular: C9H9ClN2S
• Molecular Mass: 212.69916
• Monoisotopic Mass: 212.01749698
• SMILES: C1(=NCCS1)Nc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1NC1=NCCS1
• InChI: InChI=1S/C9H9ClN2S/c10-7-3-1-2-4-8(7)12-9-11-5-6-13-9/h1-4H,5-6H2,(H,11,12)
• InChIKey: UYQJIPRKMULWTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03961604
• PubChem SID: 164289363
• PubChem CID: 2378247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7502985
• LogD (pH = 7.4): 2.9899402
• Log P: 2.9940486
• Molar Refractivity: 58.8331 cm^3
• Polarizability: 21.946657 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.036

Product Information

• Purity: 95%