3,7-dichloro-1-(2-propoxyethyl)-1H,2H-pyrido[3,4-b]pyrazin-2-one

• ChemBase ID: 51801
• Molecular Formular: C12H13Cl2N3O2
• Molecular Mass: 302.15652
• Monoisotopic Mass: 301.03848203
• SMILES: n1(c(=O)c(nc2c1cc(nc2)Cl)Cl)CCOCCC
• Canonical SMILES: CCCOCCn1c(=O)c(Cl)nc2c1cc(Cl)nc2
• InChI: InChI=1S/C12H13Cl2N3O2/c1-2-4-19-5-3-17-9-6-10(13)15-7-8(9)16-11(14)12(17)18/h6-7H,2-5H2,1H3
• InChIKey: ZNLGJJQBJZIZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dichloro-1-(2-propoxyethyl)-1H,2H-pyrido[3,4-b]pyrazin-2-one
• IUPAC Traditional name: 3,7-dichloro-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
• Synonyms: 3,7-dichloro-1-(2-propoxyethyl)-1H,2H-pyrido[3,4-b]pyrazin-2-one; 3,7-Dichloro-1-(2-propoxyethyl)-1H,2H-pyrido-[3,4-b]pyrazin-2-one

Database IDs

• CAS Number: 915307-81-2
• MDL Number: MFCD16710269
• PubChem SID: 162056564
• PubChem CID: 45379957

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9677961
• LogD (pH = 7.4): 1.9677964
• Log P: 1.9677964
• Molar Refractivity: 76.4032 cm^3
• Polarizability: 28.102833 Å^3
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%