Npc182939

HCID 456410

Notes Reactions

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Basic information

CAS: 71939-50-9
Standard SMILES: C[C@H]1[C@@H](O)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: BJDCWCLMFKKGEE-ISOSDAIHSA-N
Molecular formula: C15H24O5
Average molar mass: 284.35 g/mol

Overview

dihydroartemisinin has been reported in Tomophagus and Aspergillus sclerotiorum with data available.

Names & identifiers

Preferred name: Npc182939
IUPAC: (4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
English name: DHQHS 2
Molecular formula: C15H24O5
Molecular weight: 284.35

Names & synonyms

RefChem:1092800Npc182939Dihydroartemisinin71939-50-9DHQHS 2Artemisinin, dihydroCHEMBL307261DihydroquinghoasuUNII-6A9O50735XArtenimol (USAN/INN)Dihydroartemisinin + ProveblueSCHEMBL2132158

Show more names

(3r,5as,6r,8as,9r,10r,12r,12ar)-decahydro-3,6,9-trimethyl-3,12-epoxy-12h-pyrano[4,3-j]-1,2-benzodioxepin-10-olDihydroartemisinDihydroarteminisinDihydroartemisinin (DHA)AlaxinCotexinSalaxinCotecxin

JAV-110BJDCWCLMFKKGEE-KXTPALSWSA-N3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-ol, decahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10S,12R,12aR)-BDBM50578409VM3352AKOS015962875AKOS026749923AC-2067

Database identifiers

CAS: 71939-50-9、81496-81-3
PubChem CID: 456410
EC Number: 615-698-8

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 57.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 20
Formal charge: 0
Complexity: 415

Physicochemical properties

Melting point: 144 · 144-149°C
Boiling point: 375.6 · 375.6±42.0 °C(Predicted)
Density: 1.24 · 1.24
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: 41.67 mg/mL · DMSO : 41.67 mg/mL (146.54 mM; Need ultrasonic)
pka: 12.61 · 12.61±0.70(Predicted)
form: solid
color: White to Almost white
Merck: 14 · 14,817
Major Application: pharmaceutical (small molecule)
InChI: InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m1/s1
InChIKey: BJDCWCLMFKKGEE-ISOSDAIHSA-N
SMILES: O1[C@]23[C@@]4([H])O[C@@](C)(CC[C@@]2([H])[C@H](C)CC[C@@]3([H])[C@@H](C)[C@@H](O)O4)O1
CAS DataBase Reference: 71939 · 71939-50-9(CAS DataBase Reference)
FDA UNII: 6 A9O50735X · 6A9O50735X
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 2 · GHS02,GHS09
Signal word: Danger
Hazard statements: 242 · H242-H411
Precautionary statements: 210 · P210-P235-P273-P280-P370+P378-P410
Safety Statements: 22 · 22-24/25
WGK Germany: 2 · 2
RTECS: 4165550 · KD4165550
HS Code: 29329990 · 29329990
Storage Class: 5.2 · 5.2 - Organic peroxides and self-reacting hazardous materials
Hazard Classifications: 2 Org · Aquatic Chronic 2Org. Perox. C
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H242 (100%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides]

P210, P234, P235, P240, P273, P280, P370+P378, P391, P403, P410, P411, P420, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 17-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26782

Hazard Classes and CategoriesOrg. Perox. C (100%)

Safety data

wgk: 2
rtecs: KD4165550
hs_code: 29329990
Signal word: Danger
Symbol(GHS): GHS02,GHS09
safety_code: 22-24/25
Storage Class: 5.2 - Organic peroxides and self-reacting hazardous materials
Hazard statements: H242-H411
REACH Registrations: Active
Hazard Classifications: Aquatic Chronic 2Org. Perox. C
Precautionary statements: P210-P235-P273-P280-P370+P378-P410