Chemical Properties of 5-methylcytosine

InChI

InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)

InChI Key

LRSASMSXMSNRBT-UHFFFAOYSA-N

Formula

C5H7N3O

SMILES

Cc1c[nH]c(=O)nc1N

Molecular Weight¹

125.13

• 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).
• 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	0.5378		Relay (1.0) Calculated Property
ΔfG°	101.83	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-150.01	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	99.07	kJ/mol	Relay (1.0) Calculated Property
IE	8.77	eV	Relay (1.0) Calculated Property
log10WS	[-1.46; -0.56]
log10WS	-0.56		Rytting (2005)
log10WS	-1.46		Aq. Solubility Prediction
log10WS	-1.46		Estimated Solubility
logPoct/wat	-0.821		Crippen Calculated Property
McVol	93.360	ml/mol	McGowan Calculated Property
Pc	5033.31	kPa	Relay (1.0-beta) Calculated Property
Tboil	577.67	K	Relay (1.0) Calculated Property
Tc	794.09	K	Relay (1.0) Calculated Property
Tfus	465.65	K	Relay (1.0) Calculated Property
Vc	0.324	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 5-methylcytosine.

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
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method

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