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

• ChemBase ID: 229811
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: C1(=NCCCS1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC1=NCCCS1
• InChI: InChI=1S/C11H14N2OS/c1-14-10-6-3-2-5-9(10)13-11-12-7-4-8-15-11/h2-3,5-6H,4,7-8H2,1H3,(H,12,13)
• InChIKey: MCNOURIAPOKCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27779-18-6
• MDL Number: MFCD03069531
• PubChem SID: 164285721
• PubChem CID: 2345497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.047574
• LogD (pH = 7.4): 2.439945
• Log P: 2.4482
• Molar Refractivity: 65.2029 cm^3
• Polarizability: 24.432117 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.181

Product Information

• Purity: 95%