2-N-cyclohexyl-1,3,5-triazine-2,4-diamine hydrochloride

• ChemBase ID: 111637
• Molecular Formular: C9H16ClN5
• Molecular Mass: 229.70984
• Monoisotopic Mass: 229.10942322
• SMILES: Cl.Nc1ncnc(NC2CCCCC2)n1
• Canonical SMILES: Nc1ncnc(n1)NC1CCCCC1.Cl
• InChI: InChI=1S/C9H15N5.ClH/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7;/h6-7H,1-5H2,(H3,10,11,12,13,14);1H
• InChIKey: MEZQYQPWXDMEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-cyclohexyl-1,3,5-triazine-2,4-diamine hydrochloride
• IUPAC Traditional name: 2-N-cyclohexyl-1,3,5-triazine-2,4-diamine hydrochloride
• Synonyms: 2-AMINO-4-CYCLOHEXYLAMINO-1,3,5-TRIAZINE HYDROCHLORIDE

Database IDs

• CAS Number: 645-20-5
• PubChem SID: 162089696
• PubChem CID: 25021229

CALCULATED PROPERTIES

• Acid pKa: 14.628854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.375584
• LogD (pH = 7.4): 1.6514354
• Log P: 1.6564268
• Molar Refractivity: 58.322 cm^3
• Polarizability: 20.262327 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220136

MP Biomedicals Rare Chemical collection