[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanamine

• ChemBase ID: 810842
• Molecular Formular: C10H9ClN2S
• Molecular Mass: 224.70986
• Monoisotopic Mass: 224.01749698
• SMILES: NCc1nc(sc1)c1c(cccc1)Cl
• Canonical SMILES: NCc1csc(n1)c1ccccc1Cl
• InChI: InChI=1S/C10H9ClN2S/c11-9-4-2-1-3-8(9)10-13-7(5-12)6-14-10/h1-4,6H,5,12H2
• InChIKey: SVZCCSGOONMHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanamine
• IUPAC Traditional name: [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanamine
• Synonyms: C-[2-(2-CHLORO-PHENYL)-THIAZOL-4-YL]-METHYLAMINE

Database IDs

• CAS Number: 885280-09-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09843663
• LogD (pH = 7.4): 1.5663285
• Log P: 2.4680939
• Molar Refractivity: 69.124 cm^3
• Polarizability: 23.62257 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%