1-(6-chloropyrazin-2-yl)azepane

• ChemBase ID: 48412
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: n1c(N2CCCCCC2)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)N1CCCCCC1
• InChI: InChI=1S/C10H14ClN3/c11-9-7-12-8-10(13-9)14-5-3-1-2-4-6-14/h7-8H,1-6H2
• InChIKey: UPIUWWQVYQXMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyrazin-2-yl)azepane
• IUPAC Traditional name: 1-(6-chloropyrazin-2-yl)azepane
• Synonyms: 1-(6-Chloro-2-pyrazinyl)azepane

Database IDs

• MDL Number: MFCD13561858
• PubChem SID: 162053175
• PubChem CID: 53408186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3595567
• LogD (pH = 7.4): 2.359559
• Log P: 2.359559
• Molar Refractivity: 59.0954 cm^3
• Polarizability: 21.954561 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false