Chemical Properties of Ancymidol (CAS 12771-68-5)

InChI

InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3

InChI Key

HUTDUHSNJYTCAR-UHFFFAOYSA-N

Formula

C15H16N2O2

SMILES

COc1ccc(C(O)(c2cncnc2)C2CC2)cc1

Molecular Weight¹

256.30

CAS

12771-68-5

Other Names

• 5-Pyrimidinemethanol, «alpha»-cyclopropyl-«alpha»-(4-methoxyphenyl)-
• 5-Pyrimidinemethanol, «alpha»-cyclopropyl-«alpha»-(p-methoxyphenyl)-
• 5-Pyrimidinemethanol, «alpha»-cyclopropyl-«alpha»-(4-methoxyphenyl)-
• 5-Pyrimidinemethanol, «alpha»-cyclopropyl-«alpha»-(p-methoxyphenyl)-
• «alpha»-cyclopropyl-«alpha»-(4-methoxyphenyl)-5-pyrimidinemethanol
• «alpha»-cyclopropyl-«alpha»-(4-methoxyphenyl)-5-pyrimidylmethanol
• «alpha»-cyclopropyl-«alpha»-(4-methoxyphenyl)-5-pyrimidinemethanol
• «alpha»-cyclopropyl-«alpha»-(4-methoxyphenyl)-5-pyrimidylmethanol

• 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_fusH : Enthalpy of fusion at a given temperature (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	0.7571		Relay (1.0) Calculated Property
ΔfG°	155.35	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	22.19	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	105.87	kJ/mol	Relay (1.0) Calculated Property
IE	8.52	eV	Relay (1.0) Calculated Property
log10WS	[-2.60; -2.60]
log10WS	-2.60		Aq. Solubility Prediction
log10WS	-2.60		Estimated Solubility
logPoct/wat	2.131		Crippen Calculated Property
McVol	195.530	ml/mol	McGowan Calculated Property
Pc	2437.43	kPa	Relay (1.0-beta) Calculated Property
Inp	[2187.00; 2244.00]
Inp	2187.00		NIST
Inp	2244.00		NIST
Inp	2187.00		NIST
Tboil	620.52	K	Relay (1.0) Calculated Property
Tc	939.56	K	Relay (1.0) Calculated Property
Tfus	[383.65; 384.57]	K
Tfus	383.65	K	Aq. Solubility Prediction
Tfus	384.57 ± 0.20	K	NIST
Vc	0.710	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Ancymidol.

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
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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