4-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 259916
• Molecular Formular: C10H8Cl2N2S
• Molecular Mass: 259.15492
• Monoisotopic Mass: 257.97852463
• SMILES: n1c(scc1Cc1c(cc(cc1)Cl)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cc1csc(n1)N
• InChI: InChI=1S/C10H8Cl2N2S/c11-7-2-1-6(9(12)4-7)3-8-5-15-10(13)14-8/h1-2,4-5H,3H2,(H2,13,14)
• InChIKey: PNEPXYRISUWLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD11621988
• PubChem SID: 164315826
• PubChem CID: 40162106

CALCULATED PROPERTIES

• Acid pKa: 16.89469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.592587
• LogD (pH = 7.4): 3.660223
• Log P: 3.661162
• Molar Refractivity: 64.3631 cm^3
• Polarizability: 24.390547 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.722

Product Information

• Purity: 95%