3-chloro-1-(2-methylpropyl)-1,2-dihydropyrazin-2-one

• ChemBase ID: 268973
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: n1(c(=O)c(ncc1)Cl)CC(C)C
• Canonical SMILES: CC(Cn1ccnc(c1=O)Cl)C
• InChI: InChI=1S/C8H11ClN2O/c1-6(2)5-11-4-3-10-7(9)8(11)12/h3-4,6H,5H2,1-2H3
• InChIKey: REUBHUUTGHXUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(2-methylpropyl)-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-chloro-1-(2-methylpropyl)pyrazin-2-one
• Synonyms: 3-chloro-1-(2-methylpropyl)-1,2-dihydropyrazin-2-one

Database IDs

• MDL Number: MFCD22578751
• PubChem SID: 164324883
• PubChem CID: 71758733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5773683
• LogD (pH = 7.4): 1.5773683
• Log P: 1.5773683
• Molar Refractivity: 48.0193 cm^3
• Polarizability: 18.324253 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%