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

• ChemBase ID: 25251
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1c(scc1CN)c1cc(ccc1)C
• Canonical SMILES: NCc1csc(n1)c1cccc(c1)C
• InChI: InChI=1S/C11H12N2S/c1-8-3-2-4-9(5-8)11-13-10(6-12)7-14-11/h2-5,7H,6,12H2,1H3
• InChIKey: DBRGOSWTMATQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89152-85-2
• MDL Number: MFCD04055034
• PubChem SID: 160988558
• PubChem CID: 13196629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19575417
• LogD (pH = 7.4): 1.4668082
• Log P: 2.3774705
• Molar Refractivity: 69.3604 cm^3
• Polarizability: 23.519972 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false