Chemical Properties of DILTIAZEM, M(ODESMETHYL-), AC

InChI

InChI=1S/C23H26N2O5S/c1-15(26)29-18-11-9-17(10-12-18)22-21(30-16(2)27)23(28)25(14-13-24(3)4)19-7-5-6-8-20(19)31-22/h5-12,21-22H,13-14H2,1-4H3/t21-,22+/m1/s1

InChI Key

XNHIWNXIIJPWLD-FCHUYYIVSA-N

Formula

C23H26N2O5S

SMILES

CC(=O)Oc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1

Molecular Weight¹

442.54

• IE : Ionization energy (eV).
• 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
IE	7.74	eV	Relay (1.0) Calculated Property
logPoct/wat	3.285		Crippen Calculated Property
McVol	329.310	ml/mol	McGowan Calculated Property
Inp	[3080.00; 3080.00]
Inp	3080.00		NIST
Inp	3080.00		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, Log10 of Water solubility in mol/l 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 DILTIAZEM, M(ODESMETHYL-), AC.

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

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