6-chloro-N-(3-ethoxypropyl)pyrazin-2-amine

• ChemBase ID: 49792
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: n1c(NCCCOCC)cncc1Cl
• Canonical SMILES: CCOCCCNc1cncc(n1)Cl
• InChI: InChI=1S/C9H14ClN3O/c1-2-14-5-3-4-12-9-7-11-6-8(10)13-9/h6-7H,2-5H2,1H3,(H,12,13)
• InChIKey: XMWBCGMRHMIXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3-ethoxypropyl)pyrazin-2-amine
• IUPAC Traditional name: 6-chloro-N-(3-ethoxypropyl)pyrazin-2-amine
• Synonyms: 6-Chloro-N-(3-ethoxypropyl)-2-pyrazinamine

Database IDs

• MDL Number: MFCD13562686
• PubChem SID: 162054555
• PubChem CID: 53410273

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.79915065
• Log P: 0.79915065
• Molar Refractivity: 58.7751 cm^3
• Polarizability: 21.562952 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 18.571936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7991499

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false