6-chloro-N-(oxolan-2-ylmethyl)pyrazin-2-amine

• ChemBase ID: 49714
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: n1c(NCC2OCCC2)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)NCC1CCCO1
• InChI: InChI=1S/C9H12ClN3O/c10-8-5-11-6-9(13-8)12-4-7-2-1-3-14-7/h5-7H,1-4H2,(H,12,13)
• InChIKey: IXFSVULDICNPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(oxolan-2-ylmethyl)pyrazin-2-amine
• IUPAC Traditional name: 6-chloro-N-(oxolan-2-ylmethyl)pyrazin-2-amine
• Synonyms: 6-Chloro-N-(tetrahydro-2-furanylmethyl)-2-pyrazinamine

Database IDs

• MDL Number: MFCD13562630
• PubChem SID: 162054477
• PubChem CID: 47151249

CALCULATED PROPERTIES

• Acid pKa: 17.017921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8479469
• LogD (pH = 7.4): 0.8479475
• Log P: 0.8479475
• Molar Refractivity: 56.3723 cm^3
• Polarizability: 20.850018 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