(3-chloropyrazin-2-yl)methanamine hydrochloride

• ChemBase ID: 70949
• Molecular Formular: C5H7Cl2N3
• Molecular Mass: 180.03518
• Monoisotopic Mass: 179.0017026
• SMILES: C(N)c1c(nccn1)Cl.Cl
• Canonical SMILES: NCc1nccnc1Cl.Cl
• InChI: InChI=1S/C5H6ClN3.ClH/c6-5-4(3-7)8-1-2-9-5;/h1-2H,3,7H2;1H
• InChIKey: YYVVOYJKQZWKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropyrazin-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (3-chloropyrazin-2-yl)methanamine hydrochloride
• Synonyms: (3-Chloropyrazin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 867165-53-5; 939412-86-9
• MDL Number: MFCD09910171
• PubChem SID: 162036657
• PubChem CID: 42614233

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
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%