5-chloropyrazin-2-amine

• ChemBase ID: 63579
• Molecular Formular: C4H4ClN3
• Molecular Mass: 129.54766
• Monoisotopic Mass: 129.00937482
• SMILES: c1(cnc(Cl)cn1)N
• Canonical SMILES: Nc1ncc(nc1)Cl
• InChI: InChI=1S/C4H4ClN3/c5-3-1-8-4(6)2-7-3/h1-2H,(H2,6,8)
• InChIKey: HWCKAMAVEWVBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrazin-2-amine
• IUPAC Traditional name: pyrazinamine, 5-chloro-
• Synonyms: 5-Chloropyrazin-2-amine; 5-chloropyrazin-2-amine; 2-Amino-5-chloropyrazine

Database IDs

• CAS Number: 33332-29-5
• MDL Number: MFCD03423596
• PubChem SID: 162029318
• PubChem CID: 12808419

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12763537
• LogD (pH = 7.4): 0.12765415
• Log P: 0.12765439
• Molar Refractivity: 32.6242 cm^3
• Polarizability: 11.680957 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%; 98%