3-(5-chloropyrazin-2-yl)propan-1-amine

• ChemBase ID: 814321
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: C(CCc1cnc(cn1)Cl)N
• Canonical SMILES: NCCCc1cnc(cn1)Cl
• InChI: InChI=1S/C7H10ClN3/c8-7-5-10-6(4-11-7)2-1-3-9/h4-5H,1-3,9H2
• InChIKey: KAZNSMSOUAODEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloropyrazin-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(5-chloropyrazin-2-yl)propan-1-amine
• Synonyms: 3-(5-chloropyrazin-2-yl)propan-1-amine

Database IDs

• CAS Number: 1196151-42-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9249012
• LogD (pH = 7.4): -2.4012809
• Log P: 0.09503708
• Molar Refractivity: 45.0159 cm^3
• Polarizability: 17.465517 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%