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

• ChemBase ID: 49688
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: n1c(NCc2occc2)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)NCc1ccco1
• InChI: InChI=1S/C9H8ClN3O/c10-8-5-11-6-9(13-8)12-4-7-2-1-3-14-7/h1-3,5-6H,4H2,(H,12,13)
• InChIKey: PEEZSSNXCUTRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(furan-2-ylmethyl)pyrazin-2-amine
• IUPAC Traditional name: 6-chloro-N-(furan-2-ylmethyl)pyrazin-2-amine
• Synonyms: N-(6-Chloro-2-pyrazinyl)-N-(2-furylmethyl)amine

Database IDs

• MDL Number: MFCD13562616
• PubChem SID: 162054451
• PubChem CID: 21919348

CALCULATED PROPERTIES

• Acid pKa: 15.793568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2140778
• LogD (pH = 7.4): 1.2140782
• Log P: 1.2140782
• Molar Refractivity: 55.1211 cm^3
• Polarizability: 19.980377 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false