Naltrexone

C₂₀H₂₃NO₄CAS 16590-41-3341.41 g/mol

Open in Covalent MOL file

Alcohol Ether Ketone Phenol Tertiary amine

Properties

Molecular formula: C₂₀H₂₃NO₄
Molar mass: 341.41 g/mol
Exact mass: 341.1627 Da
Melting point: 168–170 °C
Water solubility: insoluble
logP: 1.53Crippen estimate
Polar surface area: 70.0 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2
Stereocentres: S, R, S, Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin23.7% of notifiers
H317 May cause an allergic skin reaction35.5% of notifiers
H332 Harmful if inhaled26.3% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled23.7% of notifiers
H341 Suspected of causing genetic defects11.8% of notifiers
H400 Very toxic to aquatic life50% of notifiers

Aggregated from 76 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P333+P317, P342+P316, P362+P364, P391, P403, P405, P501

Identifiers

CAS number

16590-41-3

SMILES

O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5

InChIKey

DQCKKXVULJGBQN-XFWGSAIBSA-N

InChI

InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all

Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, (5α)-
Morphinan-6-one, 17-(cyclopropylmethyl)-4,5α-epoxy-3,14-dihydroxy-
(5α)-17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one
1-N-Cyclopropylmethyl-7,8-dihydro-14-hydroxynormorphinone
N-Cyclopropylmethylnoroxymorphone
EN 1639
Depotrex
Nemexin
UM 792
Naltrel
Trexonil
Vivitrex
Vivitrol
(-)-Naltrexone

Work with Naltrexone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Naltrexone hydrochloride16676-29-2Salt

Similar compounds

Nalmefene hydrochloride58895-64-075 % similar Naloxone hydrochloride357-08-472 % similar Naloxone hydrochloride dihydrate51481-60-869 % similar Methylnaltrexone bromide73232-52-747 % similar Naloxegol oxalate1354744-91-444 % similar Butorphanol tartrate58786-99-537 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Boc-D-4,4'-biphenylalanine128779-47-5 Efaproxiral131179-95-8 Boc-L-3,3-diphenylalanine138662-63-2 Boc-L-4,4'-biphenylalanine147923-08-8 (+)-Isocorydine475-67-2 1-[(3,4-Dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxyisoquinoline6957-27-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook