(3-chloropyrazin-2-yl)methanamine dihydrochloride

• ChemBase ID: 89820
• Molecular Formular: C5H8Cl3N3
• Molecular Mass: 216.49612
• Monoisotopic Mass: 214.97838031
• SMILES: n1c(c(ncc1)Cl)CN.Cl.Cl
• Canonical SMILES: NCc1nccnc1Cl.Cl.Cl
• InChI: InChI=1S/C5H6ClN3.2ClH/c6-5-4(3-7)8-1-2-9-5;;/h1-2H,3,7H2;2*1H
• InChIKey: RHKWGVWUXBFIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropyrazin-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (3-chloropyrazin-2-yl)methanamine dihydrochloride
• Synonyms: (3-Chloropyrazin-2-yl)methanamine dihydrochloride; (3-Chloropyrazin-2-yl)methylamine dihydrochloride; 2-(Aminomethyl)-3-chloro-1,4-diazine dihydrochloride; 2-(Aminomethyl)-3-chloropyrazine dihydrochloride

Database IDs

• CAS Number: 867165-53-5
• MDL Number: MFCD07644629
• PubChem SID: 162076676
• PubChem CID: 42609650

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: Harmful/Irritant

Product Information

• Purity: 95+%