6-chloro-N-(oxan-4-ylmethyl)pyrazin-2-amine

• ChemBase ID: 50050
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: n1c(NCC2CCOCC2)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)NCC1CCOCC1
• InChI: InChI=1S/C10H14ClN3O/c11-9-6-12-7-10(14-9)13-5-8-1-3-15-4-2-8/h6-8H,1-5H2,(H,13,14)
• InChIKey: KEDVNXVMWCFLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(oxan-4-ylmethyl)pyrazin-2-amine
• IUPAC Traditional name: 6-chloro-N-(oxan-4-ylmethyl)pyrazin-2-amine
• Synonyms: 6-Chloro-N-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyrazinamine

Database IDs

• MDL Number: MFCD13562856
• PubChem SID: 162054813
• PubChem CID: 53410288

CALCULATED PROPERTIES

• Acid pKa: 18.510433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85114455
• LogD (pH = 7.4): 0.8511453
• Log P: 0.8511453
• Molar Refractivity: 61.4111 cm^3
• Polarizability: 22.679165 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false