Naloxone hydrochloride dihydrate

C₁₉H₂₆ClNO₆CAS 51481-60-8399.87 g/mol

Open in Covalent MOL file

Alcohol Alkene Ether Ketone Phenol Tertiary amine

Properties

Molecular formula: C₁₉H₂₆ClNO₆
Molar mass: 399.87 g/mol
Exact mass: 399.1449 Da
logP: 0.07Crippen estimate
Polar surface area: 133.0 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2
Stereocentres: S, R, S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed15.5% of notifiers
H315 Causes skin irritation85.5% of notifiers
H319 Causes serious eye irritation85.5% of notifiers
H335 May cause respiratory irritation84.5% of notifiers

Aggregated from 110 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

51481-60-8

SMILES

C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl.O.O

InChIKey

TXMZWEASFRBVKY-IOQDSZRYSA-N

InChI

InChI=1S/C19H21NO4.ClH.2H2O/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;;;/h2-4,14,17,21,23H,1,5-10H2;1H;2*1H2/t14-,17+,18+,19-;;;/m1.../s1

Weigh it out

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

Names and synonyms

2 names

Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-17-(2-propenyl)-, hydrochloride, dihydrate, (5α)-
Nyxoid

Work with Naloxone hydrochloride dihydrate

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.

Naloxone hydrochloride357-08-4Anhydrous

Similar compounds

Naltrexone hydrochloride16676-29-273 % similar Naltrexone16590-41-369 % similar Nalmefene hydrochloride58895-64-061 % similar Naloxegol oxalate1354744-91-453 % similar Methylnaltrexone bromide73232-52-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook