3-chloro-1-cyclopropyl-1,2-dihydropyrazin-2-one

• ChemBase ID: 268972
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: n1(c(=O)c(ncc1)Cl)C1CC1
• Canonical SMILES: Clc1nccn(c1=O)C1CC1
• InChI: InChI=1S/C7H7ClN2O/c8-6-7(11)10(4-3-9-6)5-1-2-5/h3-5H,1-2H2
• InChIKey: RKWLVTMIVKMYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-cyclopropyl-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-chloro-1-cyclopropylpyrazin-2-one
• Synonyms: 3-chloro-1-cyclopropyl-1,2-dihydropyrazin-2-one

Database IDs

• PubChem SID: 164324882
• PubChem CID: 71758732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7986296
• LogD (pH = 7.4): 0.7986296
• Log P: 0.7986296
• Molar Refractivity: 41.4863 cm^3
• Polarizability: 15.790295 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.368

Product Information

• Purity: 95%