Chemical Properties of Cytisine, N-formyl- (CAS 53007-06-0)

InChI

InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2

InChI Key

PCYQRXYBKKZUSR-UHFFFAOYSA-N

Formula

C12H14N2O2

SMILES

O=CN1CC2CC(C1)c1cccc(=O)n1C2

Molecular Weight¹

218.25

CAS

53007-06-0

Other Names

• N-Formylcytisine

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5712		Relay (1.0) Calculated Property
ΔfG°	119.19	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-226.05	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	101.52	kJ/mol	Relay (1.0) Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
log10WS	-0.90		Relay (1.0) Calculated Property
logPoct/wat	0.424		Crippen Calculated Property
McVol	161.860	ml/mol	McGowan Calculated Property
Pc	3315.22	kPa	Relay (1.0-beta) Calculated Property
Inp	[2310.00; 2354.00]
Inp	2315.00		NIST
Inp	Outlier 2354.00		NIST
Inp	2315.00		NIST
Inp	2330.00		NIST
Inp	2330.00		NIST
Inp	2315.00		NIST
Inp	2330.00		NIST
Inp	2330.00		NIST
Inp	2334.00		NIST
Inp	2315.00		NIST
Inp	2310.00		NIST
Inp	2315.00		NIST
Inp	2315.00		NIST
Inp	2334.00		NIST
Inp	2315.00		NIST
Tboil	636.10	K	Relay (1.0) Calculated Property
Tc	925.82	K	Relay (1.0) Calculated Property
Tfus	387.99	K	Relay (1.0) Calculated Property
Vc	0.590	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Cytisine, N-formyl-.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.