4-(2-methylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 257001
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c(csc1N)c1c(C)cccc1
• Canonical SMILES: Nc1scc(n1)c1ccccc1C
• InChI: InChI=1S/C10H10N2S/c1-7-4-2-3-5-8(7)9-6-13-10(11)12-9/h2-6H,1H3,(H2,11,12)
• InChIKey: LTKJVQJOAXVWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2-methylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2-methylphenyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 5330-79-0
• MDL Number: MFCD02664017
• PubChem SID: 164312911
• PubChem CID: 220174

CALCULATED PROPERTIES

• Acid pKa: 16.701311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0185916
• LogD (pH = 7.4): 3.033664
• Log P: 3.0338597
• Molar Refractivity: 55.2455 cm^3
• Polarizability: 21.958294 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.475

Product Information

• Purity: 95%