1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azepane

• ChemBase ID: 286139
• Molecular Formular: C10H15ClN4O
• Molecular Mass: 242.7053
• Monoisotopic Mass: 242.0934388
• SMILES: c1(nc(nc(n1)OC)Cl)N1CCCCCC1
• Canonical SMILES: COc1nc(Cl)nc(n1)N1CCCCCC1
• InChI: InChI=1S/C10H15ClN4O/c1-16-10-13-8(11)12-9(14-10)15-6-4-2-3-5-7-15/h2-7H2,1H3
• InChIKey: ZPOUBOWHTULFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azepane
• IUPAC Traditional name: 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azepane
• Synonyms: 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azepane

Database IDs

• MDL Number: MFCD00449261
• PubChem SID: 180671670
• PubChem CID: 62858326

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3671603
• LogD (pH = 7.4): 3.3671618
• Log P: 3.3671618
• Molar Refractivity: 65.547 cm^3
• Polarizability: 23.711514 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.657

Product Information

• Purity: 95%