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

• ChemBase ID: 49636
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: n1c(NCCCOC)cncc1Cl
• Canonical SMILES: COCCCNc1cncc(n1)Cl
• InChI: InChI=1S/C8H12ClN3O/c1-13-4-2-3-11-8-6-10-5-7(9)12-8/h5-6H,2-4H2,1H3,(H,11,12)
• InChIKey: PBVVSSOMJSQOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 941294-49-1
• MDL Number: MFCD09800963
• PubChem SID: 162054399
• PubChem CID: 46738651

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.44234192
• LogD (pH = 7.4): 0.4423427
• Log P: 0.4423427
• Molar Refractivity: 54.0265 cm^3
• Polarizability: 19.733791 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.571953
• H Acceptors: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false