InChI=1/C19H23NO3.ClH/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18;/h4-7,12-14,18,21H,3,8-10H2,1-2H3;1H/t12-,13+,14-,18-,19-;/m0./s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	4514562
Empirical Formula:	C₁₉H₂₄ClNO₃
Molecular Weight:	349.8518
Nominal Mass:	349 Da
Average Mass:	349.8518 Da
Monoisotopic Mass:	349.144471 Da

Systematic Name:

(5alpha,6alpha)-3-ethoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol hydrochloride

SMILES:

Cl.O[C@H]2\C=C/[C@H]5[C@@H]4N(CC[C@@]51c3c(O[C@H]12)c(OCC)ccc3C4)C Copy

InChI:

InChI=1/C19H23NO3.ClH/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18;/h4-7,12-14,18,21H,3,8-10H2,1-2H3;1H/t12-,13+,14-,18-,19-;/m0./s1 Copy

InChIKey:

ZPPBASOODYCKDP-YZZSNFJZBB

Std. InChI:

InChI=1S/C19H23NO3.ClH/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18;/h4-7,12-14,18,21H,3,8-10H2,1-2H3;1H/t12-,13+,14-,18-,19-;/m0./s1 Copy

Std. InChIKey:

ZPPBASOODYCKDP-YZZSNFJZSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:	1.73	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.88	ACD/LogD (pH 7.4):	0.8
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1.42
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	24.23
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	30.93 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	239.4 °C	Enthalpy of Vaporization:	77.44 kJ/mol
Boiling Point:	472.2 °C at 760 mmHg	Vapour Pressure:	1.01E-09 mmHg at 25°C

RSC Databases

Royal Society of Chemistry