6-cyclopentyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 248715
• Molecular Formular: C8H13N5
• Molecular Mass: 179.22232
• Monoisotopic Mass: 179.11709544
• SMILES: n1c(nc(nc1N)N)C1CCCC1
• Canonical SMILES: Nc1nc(nc(n1)N)C1CCCC1
• InChI: InChI=1S/C8H13N5/c9-7-11-6(12-8(10)13-7)5-3-1-2-4-5/h5H,1-4H2,(H4,9,10,11,12,13)
• InChIKey: JDVPCYNJSHTFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-cyclopentyl-1,3,5-triazine-2,4-diamine
• Synonyms: 6-cyclopentyl-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD20706058
• PubChem SID: 164304625
• PubChem CID: 22156012

CALCULATED PROPERTIES

• Acid pKa: 15.76656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33598852
• LogD (pH = 7.4): 1.4708047
• Log P: 1.5571363
• Molar Refractivity: 53.04 cm^3
• Polarizability: 18.352459 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.002

Product Information

• Purity: 95%