Chemical Properties of 1H,2H,3H,4H-Pyrido[2,1-b]quinazolin-11-one (CAS 25816-55-1)

InChI

InChI=1S/C12H12N2O/c15-12-9-5-1-2-6-10(9)13-11-7-3-4-8-14(11)12/h3-4,7-8H,1-2,5-6H2

InChI Key

KIDSCEBUTHOOGI-UHFFFAOYSA-N

Formula

C12H12N2O

SMILES

O=c1c2c(nc3ccccn13)CCCC2

Molecular Weight¹

200.24

CAS

25816-55-1

Other Names

• 1,2,3,4-Tetrahydro-pyrido[2,1-b]quinazolin-11-one

• 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	0.5611		Relay (1.0) Calculated Property
ΔfG°	194.25	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	31.35	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	93.13	kJ/mol	Relay (1.0) Calculated Property
IE	8.61	eV	Relay (1.0) Calculated Property
log10WS	-2.40		Relay (1.0) Calculated Property
logPoct/wat	1.573		Crippen Calculated Property
McVol	151.690	ml/mol	McGowan Calculated Property
Pc	3341.39	kPa	Relay (1.0-beta) Calculated Property
Inp	[2064.00; 2064.00]
Inp	2064.00		NIST
Inp	2064.00		NIST
Inp	2064.00		NIST
Tboil	633.85	K	Relay (1.0) Calculated Property
Tc	917.42	K	Relay (1.0) Calculated Property
Tfus	433.86	K	Relay (1.0) Calculated Property
Vc	0.571	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1H,2H,3H,4H-Pyrido[2,1-b]quinazolin-11-one.

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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