4-(azepan-1-yl)-6-chloro-1,3,5-triazin-2-amine

• ChemBase ID: 48600
• Molecular Formular: C9H14ClN5
• Molecular Mass: 227.69396
• Monoisotopic Mass: 227.09377315
• SMILES: c1(nc(nc(n1)Cl)N)N1CCCCCC1
• Canonical SMILES: Nc1nc(Cl)nc(n1)N1CCCCCC1
• InChI: InChI=1S/C9H14ClN5/c10-7-12-8(11)14-9(13-7)15-5-3-1-2-4-6-15/h1-6H2,(H2,11,12,13,14)
• InChIKey: FXAHERZGHIPOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-6-chloro-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(azepan-1-yl)-6-chloro-1,3,5-triazin-2-amine
• Synonyms: 4-(1-Azepanyl)-6-chloro-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD13561896
• PubChem SID: 162053363
• PubChem CID: 53409858

CALCULATED PROPERTIES

• Acid pKa: 15.520838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6936073
• LogD (pH = 7.4): 2.695878
• Log P: 2.695907
• Molar Refractivity: 63.7842 cm^3
• Polarizability: 22.310476 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false