N-(N-cyclohexylcarboximidoyl)cyclohexanamine; pentachlorophenol

• ChemBase ID: 102553
• Molecular Formular: C19H23Cl5N2O
• Molecular Mass: 472.66372
• Monoisotopic Mass: 470.02530177
• SMILES: Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.C1CCC(CC1)N=C=NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)N=C=NC1CCCCC1.Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C13H22N2.C6HCl5O/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;7-1-2(8)4(10)6(12)5(11)3(1)9/h12-13H,1-10H2;12H
• InChIKey: RPHVCMWXLCBLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(N-cyclohexylcarboximidoyl)cyclohexanamine; pentachlorophenol
• IUPAC Traditional name: dicyclohexylcarbodiimide; permite
• Synonyms: N-N-Dicyclohexylcarbodiimide pentachlorophenol complex; KOVAC'S COMPLEX

Database IDs

• CAS Number: 15406-98-1
• PubChem SID: 162088119
• PubChem CID: 44134792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7913857
• LogD (pH = 7.4): 3.792248
• Log P: 3.7922592
• Molar Refractivity: 62.3204 cm^3
• Polarizability: 24.36774 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02102121

For the preparation of Amino Acid pentachlorophenol active esters.