(3-chloropyrazin-2-yl)methanamine

• ChemBase ID: 90610
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: n1c(c(ncc1)Cl)CN
• Canonical SMILES: NCc1nccnc1Cl
• InChI: InChI=1S/C5H6ClN3/c6-5-4(3-7)8-1-2-9-5/h1-2H,3,7H2
• InChIKey: PODCTQRYFHFTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropyrazin-2-yl)methanamine
• IUPAC Traditional name: (3-chloropyrazin-2-yl)methanamine
• Synonyms: (3-Chloropyrazin-2-yl)methanamine; (3-Chloropyrazin-2-yl)methylamine; 2-(Aminomethyl)-3-chloropyrazine

Database IDs

• CAS Number: 771581-15-8
• PubChem SID: 162077400
• PubChem CID: 1514129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8410912
• LogD (pH = 7.4): -1.1480076
• Log P: -0.43063685
• Molar Refractivity: 35.5615 cm^3
• Polarizability: 13.880719 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%