4-(2,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine

• ChemBase ID: 232317
• Molecular Formular: C14H14Cl2N2OS
• Molecular Mass: 329.24476
• Monoisotopic Mass: 328.02038944
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)csc1NCC1OCCC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1csc(n1)NCC1CCCO1
• InChI: InChI=1S/C14H14Cl2N2OS/c15-9-3-4-11(12(16)6-9)13-8-20-14(18-13)17-7-10-2-1-5-19-10/h3-4,6,8,10H,1-2,5,7H2,(H,17,18)
• InChIKey: CVTSHTKLJHDAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine
• Synonyms: [4-(2,4-Dichloro-phenyl)-thiazol-2-yl]-(tetrahydro-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD04608654
• PubChem SID: 164288227
• PubChem CID: 3779123

CALCULATED PROPERTIES

• Acid pKa: 14.716788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.447803
• LogD (pH = 7.4): 4.4488077
• Log P: 4.4488206
• Molar Refractivity: 83.562 cm^3
• Polarizability: 33.125042 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.781

Product Information

• Purity: 95%