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

• ChemBase ID: 258138
• Molecular Formular: C10H9ClN2S
• Molecular Mass: 224.70986
• Monoisotopic Mass: 224.01749698
• SMILES: n1c(csc1CN)c1ccc(cc1)Cl
• Canonical SMILES: NCc1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClN2S/c11-8-3-1-7(2-4-8)9-6-14-10(5-12)13-9/h1-4,6H,5,12H2
• InChIKey: DSXWLWCFGZLTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05221835
• PubChem SID: 164314048
• PubChem CID: 3299475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14026606
• LogD (pH = 7.4): 1.8339534
• Log P: 2.4680939
• Molar Refractivity: 58.6358 cm^3
• Polarizability: 24.27813 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%