N-butyl-6-chloropyrazin-2-amine

• ChemBase ID: 49301
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: n1c(NCCCC)cncc1Cl
• Canonical SMILES: CCCCNc1cncc(n1)Cl
• InChI: InChI=1S/C8H12ClN3/c1-2-3-4-11-8-6-10-5-7(9)12-8/h5-6H,2-4H2,1H3,(H,11,12)
• InChIKey: OKVJMONLCSTWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-6-chloropyrazin-2-amine
• IUPAC Traditional name: N-butyl-6-chloropyrazin-2-amine
• Synonyms: N-Butyl-6-chloro-2-pyrazinamine; N-Butyl-6-chloropyrazin-2-amine; 2-(Butylamino)-6-chloropyrazine

Database IDs

• CAS Number: 951884-06-3
• MDL Number: MFCD09800983
• PubChem SID: 162054064
• PubChem CID: 26370017

CALCULATED PROPERTIES

• Acid pKa: 18.71687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7532567
• LogD (pH = 7.4): 1.7532575
• Log P: 1.7532575
• Molar Refractivity: 51.9912 cm^3
• Polarizability: 19.004498 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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