Chemical Properties of Primaquine (CAS 90-34-6)

InChI

InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3

InChI Key

INDBQLZJXZLFIT-UHFFFAOYSA-N

Formula

C15H21N3O

SMILES

COc1cc(NC(C)CCCN)c2ncccc2c1

Molecular Weight¹

259.35

CAS

90-34-6

Other Names

• 1,4-Pentanediamine, N(4)-(6-methoxy-8-quinolinyl)-
• Neo-Quipenyl
• Primachin
• Quinoline, 8-((4-amino-1-methylbutyl)amino)-6-methoxy-
• S. N. 13272
• SN 13,272
• 6-Methoxy-8-((4-amino-1-methylbutyl)amino)quinoline
• 8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline
• dl-Primaquine
• NSC 27296
• WR 2975
• Primaquin

• 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	0.7631		Relay (1.0) Calculated Property
ΔfG°	252.76	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-40.04	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	103.91	kJ/mol	Relay (1.0) Calculated Property
IE	7.59	eV	Relay (1.0) Calculated Property
log10WS	-3.25		Relay (1.0) Calculated Property
logPoct/wat	2.783		Crippen Calculated Property
McVol	214.800	ml/mol	McGowan Calculated Property
Pc	2447.87	kPa	Relay (1.0-beta) Calculated Property
Inp	[2314.00; 2315.00]
Inp	2315.00		NIST
Inp	2314.00		NIST
Inp	2315.00		NIST
Inp	2314.00		NIST
Tboil	682.15	K	Relay (1.0) Calculated Property
Tc	931.31	K	Relay (1.0) Calculated Property
Tfus	382.70	K	Relay (1.0) Calculated Property
Vc	0.747	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Primaquine.

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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