tert-butyl({[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methyl})amine

• ChemBase ID: 242727
• Molecular Formular: C14H16Cl2N2S
• Molecular Mass: 315.26124
• Monoisotopic Mass: 314.04112488
• SMILES: c1(nc(sc1)CNC(C)(C)C)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)c1csc(n1)CNC(C)(C)C)Cl
• InChI: InChI=1S/C14H16Cl2N2S/c1-14(2,3)17-7-13-18-12(8-19-13)10-6-9(15)4-5-11(10)16/h4-6,8,17H,7H2,1-3H3
• InChIKey: YCTCIZMJRKETBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl({[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methyl})amine
• IUPAC Traditional name: tert-butyl({[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methyl})amine
• Synonyms: tert-butyl({[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methyl})amine

Database IDs

• MDL Number: MFCD18033891
• PubChem SID: 164298637
• PubChem CID: 62544518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8961219
• LogD (pH = 7.4): 3.6141415
• Log P: 4.5586786
• Molar Refractivity: 82.0208 cm^3
• Polarizability: 33.524258 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.374

Product Information

• Purity: 95%