Chemical Properties of Rotoxamine (CAS 5560-77-0)

InChI

InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m1/s1

InChI Key

OJFSXZCBGQGRNV-MRXNPFEDSA-N

Formula

C16H19ClN2O

SMILES

CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1

Molecular Weight¹

290.79

CAS

5560-77-0

Other Names

• ((-))-2-[p-Chloro-«alpha»-[2-(dimethylamino)ethoxy]benzyl]pyridine
• Ethanamine, 2-[(4-chlorophenyl)-2-pyridinylmethoxy]-N,N-dimethyl-, (-)-
• McN-R-73-Z
• Pyridine, 2-[p-chloro-«alpha»-[2-(dimethylamino)ethoxy]benzyl]-, (-)-
• l-Carbinoxamine

• 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	-2.11		Relay (1.0) Calculated Property
logPoct/wat	3.403		Crippen Calculated Property
McVol	226.850	ml/mol	McGowan Calculated Property
Inp	[2049.00; 2049.00]
Inp	2049.00		NIST
Inp	2049.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Ionization energy 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 Rotoxamine.

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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