Heroin

C₂₁H₂₃NO₅CAS 561-27-3369.42 g/mol

Open in Covalent MOL file

Alkene Ester Ether Tertiary amine

Properties

Molecular formula: C₂₁H₂₃NO₅
Molar mass: 369.42 g/mol
Exact mass: 369.1576 Da
Density: 1.56 g/mL (at 25 °C)
Melting point: 173 °C
pKa: 7.95
Water solubility: 60 mg/L (25 °C)
logP: 1.99Crippen estimate
Polar surface area: 65.1 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 2
Stereocentres: S, R, R, S, Rin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed68.3% of notifiers
H302 Harmful if swallowed30% of notifiers
H310 Fatal in contact with skin68.3% of notifiers
H317 May cause an allergic skin reaction31.7% of notifiers
H330 Fatal if inhaled68.3% of notifiers
H332 Harmful if inhaled30% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled31.7% of notifiers

Aggregated from 60 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P317, P320, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

561-27-3

SMILES

CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C

InChIKey

GVGLGOZIDCSQPN-PVHGPHFFSA-N

InChI

InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1

Weigh it out

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

Names and synonyms

16 names · show all

[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
Diacetylmorphine
Diamorphine
Acetomorphine
3,6-Diacetylmorphine
Morphacetin
Diaphorm
Eclorion
O,O'-Diacetylmorphine
Morphine diacetate
Acetomorfine
Diacetylmorfin
Diamorfina
Diasetilmorfin
Diacephin
Diasetielmorfien

Work with Heroin

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

Similar compounds

Morphine57-27-252 % similar Sinomenine115-53-737 % similar Sinomenine hydrochloride6080-33-736 % similar Oxycodone76-42-633 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine104504-43-0 Boc-D-bpa-oh117666-94-1 Allocryptopine485-91-6

Elsewhere

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