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

• ChemBase ID: 229858
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: C1(=NCCS1)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC1=NCCS1
• InChI: InChI=1S/C11H14N2O2S/c1-14-9-4-3-8(7-10(9)15-2)13-11-12-5-6-16-11/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: VYBBZPLTWFVJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03476346
• PubChem SID: 164285768
• PubChem CID: 2346408

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1079549
• LogD (pH = 7.4): 2.0303602
• Log P: 2.0746615
• Molar Refractivity: 66.9547 cm^3
• Polarizability: 25.116245 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): -0.299

Product Information

• Purity: 95%