[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanamine

• ChemBase ID: 41178
• Molecular Formular: C11H11ClN2S
• Molecular Mass: 238.73644
• Monoisotopic Mass: 238.03314704
• SMILES: n1c(sc(c1C)CN)c1ccc(cc1)Cl
• Canonical SMILES: NCc1sc(nc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClN2S/c1-7-10(6-13)15-11(14-7)8-2-4-9(12)5-3-8/h2-5H,6,13H2,1H3
• InChIKey: FMLXOUPJBDGSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanamine
• IUPAC Traditional name: [2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanamine
• Synonyms: [2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanamine; [2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-methanamine

Database IDs

• CAS Number: 886360-58-3
• MDL Number: MFCD03791207
• PubChem SID: 162045941
• PubChem CID: 2763835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1126396
• LogD (pH = 7.4): 1.4332861
• Log P: 2.6504316
• Molar Refractivity: 74.0218 cm^3
• Polarizability: 25.36478 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%