N-(2,5-dimethoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine

• ChemBase ID: 229861
• Molecular Formular: C12H16N2O2S
• Molecular Mass: 252.33264
• Monoisotopic Mass: 252.09324876
• SMILES: C1(=NCCCS1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC1=NCCCS1)OC
• InChI: InChI=1S/C12H16N2O2S/c1-15-9-4-5-11(16-2)10(8-9)14-12-13-6-3-7-17-12/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
• InChIKey: XBFUAEQVLUGFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
• Synonyms: (5,6-Dihydro-4H-[1,3]thiazin-2-yl)-(2,5-dimethoxy-phenyl)-amine

Database IDs

• CAS Number: 91557-66-3
• MDL Number: MFCD03476326
• PubChem SID: 164285771
• PubChem CID: 2346391

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0505853
• LogD (pH = 7.4): 2.2865033
• Log P: 2.2905288
• Molar Refractivity: 71.6661 cm^3
• Polarizability: 26.954025 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.27

Product Information

• Purity: 95%