Chemical Properties of Acefylline Piperazine (CAS 18833-13-1)

InChI

InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)

InChI Key

HCYFGRCYSCXKNQ-UHFFFAOYSA-N

Formula

C9H10N4O4

SMILES

Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O

Molecular Weight¹

238.20

CAS

18833-13-1

Other Names

• Acepifylline
• 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic acid, compound with piperazine (2:1)

• IE : Ionization energy (eV).
• 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.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	8.14	eV	Relay (1.0) Calculated Property
log10WS	-0.90		Relay (1.0) Calculated Property
logPoct/wat	-1.482		Crippen Calculated Property
McVol	157.850	ml/mol	McGowan Calculated Property
Inp	[1000.00; 1000.00]
Inp	1000.00		NIST
Inp	1000.00		NIST
Tfus	545.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Acefylline Piperazine.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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