6-chloro-N-(2-methylpropyl)pyrazin-2-amine

• ChemBase ID: 49454
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: n1c(NCC(C)C)cncc1Cl
• Canonical SMILES: CC(CNc1cncc(n1)Cl)C
• InChI: InChI=1S/C8H12ClN3/c1-6(2)3-11-8-5-10-4-7(9)12-8/h4-6H,3H2,1-2H3,(H,11,12)
• InChIKey: FECYIZSEVLCHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2-methylpropyl)pyrazin-2-amine
• IUPAC Traditional name: 6-chloro-N-(2-methylpropyl)pyrazin-2-amine
• Synonyms: 6-Chloro-N-isobutyl-2-pyrazinamine

Database IDs

• MDL Number: MFCD13562465
• PubChem SID: 162054217
• PubChem CID: 10442420

CALCULATED PROPERTIES

• Acid pKa: 18.555576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6736609
• LogD (pH = 7.4): 1.6736616
• Log P: 1.6736616
• Molar Refractivity: 51.8618 cm^3
• Polarizability: 19.00449 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false