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

• ChemBase ID: 14483
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(c(ccc(c1)CNc1nccs1)OC)OC
• Canonical SMILES: COc1cc(CNc2nccs2)ccc1OC
• InChI: InChI=1S/C12H14N2O2S/c1-15-10-4-3-9(7-11(10)16-2)8-14-12-13-5-6-17-12/h3-7H,8H2,1-2H3,(H,13,14)
• InChIKey: PBUOVTFGZAHTAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: (3,4-Dimethoxy-benzyl)-thiazol-2-yl-amine

Database IDs

• MDL Number: MFCD01417273
• PubChem SID: 160977790
• PubChem CID: 592210

CALCULATED PROPERTIES

• Acid pKa: 14.842574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1872625
• LogD (pH = 7.4): 2.1980577
• Log P: 2.1981974
• Molar Refractivity: 68.4725 cm^3
• Polarizability: 25.722065 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false