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

• ChemBase ID: 229939
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: C1(=NCCS1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC1=NCCS1)OC
• InChI: InChI=1S/C11H14N2O2S/c1-14-8-3-4-10(15-2)9(7-8)13-11-12-5-6-16-11/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: QPWQUTVAEWYAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (4,5-Dihydro-thiazol-2-yl)-(2,5-dimethoxy-phenyl)-amine

Database IDs

• MDL Number: MFCD00174485
• PubChem SID: 164285849
• PubChem CID: 696316

CALCULATED PROPERTIES

• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9175265
• LogD (pH = 7.4): 2.0722806
• Log P: 2.0746615
• Molar Refractivity: 66.9547 cm^3
• Polarizability: 25.11608 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.289

Product Information

• Purity: 95%