Chemical Properties of 3,5-Dimethyl-5-(3-oxocyclohex-1-enyl)-hexahydropyrimidin-2,4,6-trione (CAS 427-30-5)

InChI

InChI=1S/C12H14N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6H,3-5H2,1-2H3,(H,13,16,18)

InChI Key

JLDHHLBFGIBRGN-UHFFFAOYSA-N

Formula

C12H14N2O4

SMILES

CN1C(=O)NC(=O)C(C)(C2=CC(=O)CCC2)C1=O

Molecular Weight¹

250.25

CAS

427-30-5

Other Names

• 3'-Ketohexobarbital
• 3'-Oxohexobarbital
• Hexobarbital M (oxo)

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-1.59		Crippen Calculated Property
logPoct/wat	0.380		Crippen Calculated Property
McVol	180.160	ml/mol	McGowan Calculated Property
Inp	[2055.00; 2055.00]
Inp	2055.00		NIST
Inp	2055.00		NIST

Similar Compounds

Find more compounds similar to 3,5-Dimethyl-5-(3-oxocyclohex-1-enyl)-hexahydropyrimidin-2,4,6-trione.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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