pyrazin-2-ylmethanamine

• ChemBase ID: 24762
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: n1c(cncc1)CN
• Canonical SMILES: NCc1cnccn1
• InChI: InChI=1S/C5H7N3/c6-3-5-4-7-1-2-8-5/h1-2,4H,3,6H2
• InChIKey: HQIBSDCOMQYSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazin-2-ylmethanamine; (pyrazin-2-yl)methanamine
• IUPAC Traditional name: pyrazin-2-ylmethanamine
• Synonyms: Pyrazin-2-ylmethanamine; 1-Pyrazin-2-ylmethanamine hydrochloride; (Pyrazin-2-yl)methylamine; 2-(Aminomethyl)pyrazine; 2-Aminomethylpyrazine

Database IDs

• CAS Number: 39204-49-4; 20010-99-5
• MDL Number: MFCD00673149; MFCD09878721
• PubChem SID: 160988069
• PubChem CID: 266781

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8208058
• LogD (pH = 7.4): -2.1558542
• Log P: -1.2548587
• Molar Refractivity: 29.6954 cm^3
• Polarizability: 11.897278 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88°C/3mm
• Hydrophobicity(logP): -1.36

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%