N-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 14452
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: c1(CNc2nccs2)ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNc1nccs1
• InChI: InChI=1S/C11H12N2OS/c1-14-10-4-2-9(3-5-10)8-13-11-12-6-7-15-11/h2-7H,8H2,1H3,(H,12,13)
• InChIKey: YEBFQWDWWRXAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: (4-Methoxy-benzyl)-thiazol-2-yl-amine; N-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD02059792
• PubChem SID: 160977759
• PubChem CID: 578640

CALCULATED PROPERTIES

• Acid pKa: 14.846472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3449335
• LogD (pH = 7.4): 2.3557289
• Log P: 2.3558686
• Molar Refractivity: 62.0093 cm^3
• Polarizability: 23.186676 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.4

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%