N-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 229930
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: C1(=NCC(S1)C)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC1=NCC(S1)C
• InChI: InChI=1S/C11H14N2OS/c1-8-7-12-11(15-8)13-9-5-3-4-6-10(9)14-2/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: OJTALSOHXZUQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (2-Methoxy-phenyl)-(5-methyl-4,5-dihydro-thiazol-2-yl)-amine

Database IDs

• MDL Number: MFCD00722863
• PubChem SID: 164285840
• PubChem CID: 383598

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3881
• LogD (pH = 7.4): 2.6191657
• Log P: 2.6230836
• Molar Refractivity: 64.8825 cm^3
• Polarizability: 24.433159 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 97°C
• Hydrophobicity(logP): 0.141

Product Information

• Purity: 95%