4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 18356
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: c1(nc(sc1)N)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1c1csc(n1)N)Cl
• InChI: InChI=1S/C10H9ClN2OS/c1-14-9-3-2-6(11)4-7(9)8-5-15-10(12)13-8/h2-5H,1H3,(H2,12,13)
• InChIKey: AGQWSHSVUYUBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(5-Chloro-2-methoxy-phenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 303019-72-9
• MDL Number: MFCD00713360
• PubChem SID: 160981663
• PubChem CID: 2063560

CALCULATED PROPERTIES

• Acid pKa: 16.638765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9544356
• LogD (pH = 7.4): 2.9666536
• Log P: 2.9668117
• Molar Refractivity: 61.4723 cm^3
• Polarizability: 24.569046 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false