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

• ChemBase ID: 258004
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1c(csc1CN)c1ccc(cc1)C
• Canonical SMILES: NCc1scc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C11H12N2S/c1-8-2-4-9(5-3-8)10-7-14-11(6-12)13-10/h2-5,7H,6,12H2,1H3
• InChIKey: CBAMQMNOJBKYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05221841
• PubChem SID: 164313914
• PubChem CID: 3996042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.044182856
• LogD (pH = 7.4): 1.7380878
• Log P: 2.3774705
• Molar Refractivity: 58.8722 cm^3
• Polarizability: 24.214722 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%