5-[(dimethylamino)methyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 18274
• Molecular Formular: C13H17N3S
• Molecular Mass: 247.35918
• Monoisotopic Mass: 247.11431856
• SMILES: c1(c(nc(s1)N)c1ccc(cc1)C)CN(C)C
• Canonical SMILES: CN(Cc1sc(nc1c1ccc(cc1)C)N)C
• InChI: InChI=1S/C13H17N3S/c1-9-4-6-10(7-5-9)12-11(8-16(2)3)17-13(14)15-12/h4-7H,8H2,1-3H3,(H2,14,15)
• InChIKey: KWYWXJMTLIFSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine
• Synonyms: 5-Dimethylaminomethyl-4-p-tolyl-thiazol-2-ylamine; 5-[(dimethylamino)methyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 870693-07-5
• MDL Number: MFCD07346344
• PubChem SID: 160981581
• PubChem CID: 6486601

CALCULATED PROPERTIES

• Acid pKa: 16.532578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.048695613
• LogD (pH = 7.4): 1.5826797
• Log P: 3.1076958
• Molar Refractivity: 73.5723 cm^3
• Polarizability: 29.01667 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.36

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%