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

• ChemBase ID: 285003
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1c(scc1CN)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1scc(n1)CN
• InChI: InChI=1S/C11H12N2OS/c1-14-10-4-2-8(3-5-10)11-13-9(6-12)7-15-11/h2-5,7H,6,12H2,1H3
• InChIKey: AHRNKLGCQSQHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanamine
• IUPAC Traditional name: [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanamine
• Synonyms: [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanamine; 2-(4-METHOXYPHENYL)-4-THIAZOLEMETHANAMINE

Database IDs

• CAS Number: 857997-91-2
• MDL Number: MFCD06738418
• PubChem SID: 180670534
• PubChem CID: 16494949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8685424
• LogD (pH = 7.4): 0.79344684
• Log P: 1.7063779
• Molar Refractivity: 70.7824 cm^3
• Polarizability: 24.256157 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%; 98%