6-chloro-N-cyclohexylpyrazin-2-amine

• ChemBase ID: 49740
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: n1c(NC2CCCCC2)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)NC1CCCCC1
• InChI: InChI=1S/C10H14ClN3/c11-9-6-12-7-10(14-9)13-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,13,14)
• InChIKey: OSOXULWILQPIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-cyclohexylpyrazin-2-amine
• IUPAC Traditional name: 6-chloro-N-cyclohexylpyrazin-2-amine
• Synonyms: 6-Chloro-N-cyclohexyl-2-pyrazinamine; 6-Chloro-N-cyclohexylpyrazin-2-amine; 2-Chloro-6-(cyclohexylamino)pyrazine

Database IDs

• CAS Number: 642459-26-5
• MDL Number: MFCD09800981
• PubChem SID: 162054503
• PubChem CID: 10465761

CALCULATED PROPERTIES

• Acid pKa: 17.862694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2286284
• LogD (pH = 7.4): 2.228629
• Log P: 2.228629
• Molar Refractivity: 59.1318 cm^3
• Polarizability: 21.954998 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false