Chemical Properties of Methyl ecgonine (CAS 7143-09-1)

InChI

InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3

InChI Key

QIQNNBXHAYSQRY-UHFFFAOYSA-N

Formula

C10H17NO3

SMILES

COC(=O)C1C(O)CC2CCC1N2C

Molecular Weight¹

199.25

CAS

7143-09-1

Other Names

• Ecgonine methyl ester

• 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	-0.22		Relay (1.0) Calculated Property
logPoct/wat	0.003		Crippen Calculated Property
McVol	153.330	ml/mol	McGowan Calculated Property
Inp	[1439.00; 1516.00]
Inp	1504.00		NIST
Inp	1504.00		NIST
Inp	1516.00		NIST
Inp	1439.00		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 Methyl ecgonine.

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.
These property values are available through the Cheméo API. A free account gives you an access key.