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

• ChemBase ID: 229849
• Molecular Formular: C9H8Cl2N2S
• Molecular Mass: 247.14422
• Monoisotopic Mass: 245.97852463
• SMILES: C1(=NCCS1)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)NC1=NCCS1
• InChI: InChI=1S/C9H8Cl2N2S/c10-7-2-1-6(5-8(7)11)13-9-12-3-4-14-9/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: SMRWBMCOWKRBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(3,4-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (3,4-Dichloro-phenyl)-(4,5-dihydro-thiazol-2-yl)-amine

Database IDs

• CAS Number: 56242-69-4
• MDL Number: MFCD03964198
• PubChem SID: 164285759
• PubChem CID: 317100

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9669156
• LogD (pH = 7.4): 3.5803168
• Log P: 3.5980933
• Molar Refractivity: 63.6379 cm^3
• Polarizability: 23.867592 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%