InChI=1/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16?,17+,18-;/m1./s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	4576525
Empirical Formula:	C₁₈H₂₂ClNO₄
Molecular Weight:	351.8246
Nominal Mass:	351 Da
Average Mass:	351.8246 Da
Monoisotopic Mass:	351.123736 Da

Systematic Name:

14-hydroxy-3-methoxy-17-methyl-4,5-epoxymorphinan-6-one hydrochloride

SMILES:

Cl.O=C4C5Oc1c2c(ccc1OC)C[C@H]3N(CC[C@]25[C@@]3(O)CC4)C Copy

InChI:

InChI=1/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16?,17+,18-;/m1./s1 Copy

InChIKey:

MUZQPDBAOYKNLO-CJJIHIERBO

Std. InChI:

InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16?,17+,18-;/m1./s1 Copy

Std. InChIKey:

MUZQPDBAOYKNLO-CJJIHIERSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/LogP:	1.67	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	48 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	257.1 °C	Enthalpy of Vaporization:	81.13 kJ/mol
Boiling Point:	501.6 °C at 760 mmHg	Vapour Pressure:	7.02E-11 mmHg at 25°C

Curation

Royal Society of Chemistry