1-N-(pyrazin-2-yl)cyclohexane-1,2-diamine

• ChemBase ID: 243946
• Molecular Formular: C10H16N4
• Molecular Mass: 192.26084
• Monoisotopic Mass: 192.13749653
• SMILES: N(c1nccnc1)C1C(N)CCCC1
• Canonical SMILES: NC1CCCCC1Nc1cnccn1
• InChI: InChI=1S/C10H16N4/c11-8-3-1-2-4-9(8)14-10-7-12-5-6-13-10/h5-9H,1-4,11H2,(H,13,14)
• InChIKey: DXXMSZDNEOCVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(pyrazin-2-yl)cyclohexane-1,2-diamine
• IUPAC Traditional name: 1-N-(pyrazin-2-yl)cyclohexane-1,2-diamine
• Synonyms: 1-N-(pyrazin-2-yl)cyclohexane-1,2-diamine

Database IDs

• MDL Number: MFCD12822699
• PubChem SID: 164299856
• PubChem CID: 61037517

CALCULATED PROPERTIES

• Acid pKa: 17.376007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7928731
• LogD (pH = 7.4): -2.1789584
• Log P: 0.22262175
• Molar Refractivity: 56.2847 cm^3
• Polarizability: 21.520302 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.211

Product Information

• Purity: 95%