N-(2-aminoethyl)pyrazin-2-amine hydrochloride

• ChemBase ID: 255742
• Molecular Formular: C6H11ClN4
• Molecular Mass: 174.63134
• Monoisotopic Mass: 174.06722405
• SMILES: n1c(NCCN)cncc1.Cl
• Canonical SMILES: NCCNc1cnccn1.Cl
• InChI: InChI=1S/C6H10N4.ClH/c7-1-2-9-6-5-8-3-4-10-6;/h3-5H,1-2,7H2,(H,9,10);1H
• InChIKey: OOSMQQWEMLKQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)pyrazin-2-amine hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)pyrazin-2-amine hydrochloride
• Synonyms: N-(2-aminoethyl)-N-pyrazin-2-ylamine hydrochloride

Database IDs

• MDL Number: MFCD09971674
• PubChem SID: 164311652
• PubChem CID: 43810596

CALCULATED PROPERTIES

• Acid pKa: 18.381664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.1904354
• LogD (pH = 7.4): -3.3478518
• Log P: -1.1918472
• Molar Refractivity: 40.2013 cm^3
• Polarizability: 14.885094 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -0.191

Product Information

• Purity: 95%