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

• ChemBase ID: 229860
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: C1(=NC(CS1)(C)C)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC1=NC(CS1)(C)C
• InChI: InChI=1S/C12H16N2OS/c1-12(2)8-16-11(14-12)13-9-5-4-6-10(7-9)15-3/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: BROVDVIAJHHNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(3-methoxyphenyl)-4,4-dimethyl-5H-1,3-thiazol-2-amine
• Synonyms: (4,4-Dimethyl-4,5-dihydro-thiazol-2-yl)-(3-methoxy-phenyl)-amine

Database IDs

• MDL Number: MFCD03476344
• PubChem SID: 164285770
• PubChem CID: 2346406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5716567
• LogD (pH = 7.4): 2.9225113
• Log P: 2.9294844
• Molar Refractivity: 69.5485 cm^3
• Polarizability: 26.273804 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.0

Product Information

• Purity: 95%