Chemical Properties of (S)-1,2,3,4-tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methylisoquinolin-7-ol (CAS 485-19-8)

InChI

InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3

InChI Key

BHLYRWXGMIUIHG-UHFFFAOYSA-N

Formula

C19H23NO4

SMILES

COc1ccc(CC2c3cc(O)c(OC)cc3CCN2C)cc1O

Molecular Weight¹

329.39

CAS

485-19-8

Other Names

• Reticuline

• 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	0.9346		Relay (1.0) Calculated Property
ΔfG°	-61.48	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-408.66	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	143.70	kJ/mol	Relay (1.0) Calculated Property
IE	7.73	eV	Relay (1.0) Calculated Property
log10WS	-2.21		Relay (1.0) Calculated Property
logPoct/wat	2.887		Crippen Calculated Property
McVol	253.650	ml/mol	McGowan Calculated Property
Pc	2400.51	kPa	Relay (1.0-beta) Calculated Property
Inp	[2841.90; 2841.90]
Inp	2841.90		NIST
Inp	2841.90		NIST
Tboil	669.85	K	Relay (1.0) Calculated Property
Tc	991.92	K	Relay (1.0) Calculated Property
Tfus	423.27	K	Relay (1.0) Calculated Property
Vc	0.902	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (S)-1,2,3,4-tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methylisoquinolin-7-ol.

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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