InChI=1/C21H25NO3.ClH/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;/h4-5,13,16,19,23-24H,1-3,6-11H2;1H/t16-,19+,20+,21-;/m1./s1

Inherent Properties, Identifiers and References

ChemSpider ID:	4534959
Empirical Formula:	C₂₁H₂₆ClNO₃
Molecular Weight:	375.889
Nominal Mass:	375 Da
Average Mass:	375.889 Da
Monoisotopic Mass:	375.160121 Da

Systematic Name:

(5alpha)-17-(cyclopropylmethyl)-6-methylidene-4,5-epoxymorphinan-3,14-diol hydrochloride

SMILES:

Cl.Oc2c1O[C@H]5\C(=C)CC[C@@]4(O)[C@@H]3N(CC[C@@]45c1c(cc2)C3)CC6CC6 Copy

InChI:

InChI=1/C21H25NO3.ClH/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;/h4-5,13,16,19,23-24H,1-3,6-11H2;1H/t16-,19+,20+,21-;/m1./s1 Copy

InChIKey:

GYWMRGWFQPSQLK-OPHZJPRHBT

Std. InChI:

InChI=1S/C21H25NO3.ClH/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;/h4-5,13,16,19,23-24H,1-3,6-11H2;1H/t16-,19+,20+,21-;/m1./s1 Copy

Std. InChIKey:

GYWMRGWFQPSQLK-OPHZJPRHSA-N

Patents

Articles

Identifiers

Names and Synonyms
Database ID(s)

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(1S,5R,13S,17S)-4-(Cyclopropylmethyl)-14-methyliden-12-oxa-4-azapentacyclo[9.6.1.0~1,13~.0~5,17~.0~7,18~]octadeca-7(18),8,10-trien-10,17-diolhydrochlorid

(1S,5R,13S,17S)-4-(cyclopropylméthyl)-14-méthylidène-12-oxa-4-azapentacyclo[9.6.1.0~1,13~.0~5,17~.0~7,18~]octadéca-7(18),8,10-triène-10,17-diol chlorhydrate

(1S,5R,13S,17S)-4-(cyclopropylmethyl)-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.0~1,13~.0~5,17~.0~7,18~]octadeca-7(18),8,10-triene-10,17-diol hydrochloride

(5alpha)-17-(Cyclopropylmethyl)-6-methylene-4,5-epoxymorphinan-3,14-diol hydrochloride (1:1)

(5alpha)-17-(cyclopropylmethyl)-6-methylidene-4,5-epoxymorphinan-3,14-diol hydrochloride

(5alpha)-17-(cyclopropylmethyl)-6-methylidene-4,5-epoxymorphinan-3,14-diol hydrochloride (1:1)

morphinan-3,14-diol, 17-(cyclopropylmethyl)-4,5-epoxy-6-methylene-, (5alpha)-, hydrochloride

morphinan-3,14-diol, 17-(cyclopropylmethyl)-4,5-epoxy-6-methylene-, (5alpha)-, hydrochloride (1:1)

17-(Cyclopropylmethyl)-4,5alpha-epoxy-6-methylenemorphinan-3,14-diol, , hydrochloride

58895-64-0 [RN]

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

D02104

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:	2.66	# 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:	4	#H bond donors:	2
#Freely Rotating Bonds:	4	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:	261 °C	Enthalpy of Vaporization:	81.93 kJ/mol
Boiling Point:	507.9 °C at 760 mmHg	Vapour Pressure:	3.88E-11 mmHg at 25°C

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