1-(6-methylpyrazin-2-yl)-1,4-diazepane

• ChemBase ID: 92863
• Molecular Formular: C10H16N4
• Molecular Mass: 192.26084
• Monoisotopic Mass: 192.13749653
• SMILES: n1c(cncc1C)N1CCCNCC1
• Canonical SMILES: Cc1cncc(n1)N1CCNCCC1
• InChI: InChI=1S/C10H16N4/c1-9-7-12-8-10(13-9)14-5-2-3-11-4-6-14/h7-8,11H,2-6H2,1H3
• InChIKey: KEQNXEGORWZCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyrazin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(6-methylpyrazin-2-yl)-1,4-diazepane
• Synonyms: 1-(6-methylpyrazin-2-yl)-1,4-diazepane; 4-(6-Methylpyrazin-2-yl)-1,4-diazepane 97%

Database IDs

• CAS Number: 869901-23-5
• MDL Number: MFCD08435920
• PubChem SID: 162079561
• PubChem CID: 18525935

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2837293
• LogD (pH = 7.4): -2.2252135
• Log P: -0.1041961
• Molar Refractivity: 56.6986 cm^3
• Polarizability: 21.443544 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%