5-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 279620
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(ncc(s1)Cc1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)Cc1cnc(s1)N
• InChI: InChI=1S/C12H14N2O2S/c1-15-10-4-3-8(6-11(10)16-2)5-9-7-14-12(13)17-9/h3-4,6-7H,5H2,1-2H3,(H2,13,14)
• InChIKey: OPQUGUHAVNIIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(3,4-dimethoxybenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08444644
• PubChem SID: 164335530
• PubChem CID: 16228109

CALCULATED PROPERTIES

• Acid pKa: 17.434875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.200986
• LogD (pH = 7.4): 2.392993
• Log P: 2.3962536
• Molar Refractivity: 68.0418 cm^3
• Polarizability: 25.646498 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.954

Product Information

• Purity: 95%