Chemical Properties of Atropine formate (CAS 645419-61-0)

InChI

InChI=1S/C18H23NO4/c1-19-14-7-8-15(19)10-16(9-14)23-18(21)17(11-22-12-20)13-5-3-2-4-6-13/h2-6,12,14-17H,7-11H2,1H3

InChI Key

ZJENKMNPPJTIBO-UHFFFAOYSA-N

Formula

C18H23NO4

SMILES

CN1C2CCC1CC(OC(=O)C(COC=O)c1ccccc1)C2

Molecular Weight¹

317.38

CAS

645419-61-0

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	8.05	eV	Relay (1.0) Calculated Property
log10WS	-2.12		Relay (1.0) Calculated Property
logPoct/wat	2.112		Crippen Calculated Property
McVol	243.860	ml/mol	McGowan Calculated Property
Inp	[2312.70; 2312.70]
Inp	2312.70		NIST
Inp	2312.70		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 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 Atropine formate.

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.