Androsta-1,4-diene-3,17-dione (HCID 13472)

개요

Androsta-1,4-diene-3,17-dione is a steroid that consists of androstane having double bonds at positions 1 and 4 and two keto groups at positions 3 and 17. It is a 17-oxo steroid, a 3-oxo-Delta(1) steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of an androstane.

이름 및 식별자

우선 이름: Androsta-1,4-diene-3,17-dione
IUPAC: (8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
현지명: 안드로스타-1,4-디엔-3,17-디온
영어명: Androsta-1,4-diene-3,17-dione
분자식: C19H24O2
분자량: 284.39

이름 및 동의어

androsta-1,4-diene-3,17-dioneBoldione1,4-Androstadiene-3,17-dione897-06-31-DehydroandrostenedioneDTXSID00862463J38.935H(8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione2166Q8568WCHEBI:40799NSC-49080androst-1,4-diene-3,17-dione

이름 더 보기

안드로스타-1,4-디엔-3,17-디온1,4-ANDROSTADIENEDIONE10,13-DIMETHYL-7,8,9,11,12,14,15,16-OCTAHYDRO-6H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIONE10,13-DIMETHYL-7,8,9,10,11,12,13,14,15,16-DECAHYDRO-3H-CYCLOPENTA[A]PHENANTHRENE-3,17(6H)-DIONE(8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17(6H)-dioneANBNSC 49080

(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-3,6-diene-5,14-dione(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,14-dione(8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta(a)phenanthrene-3,17-dioneRefChem:569800DTXCID001773032212-977-2AndrostadienedioneANDROSTA-1,4-DIEN-3,17-DIONE

데이터베이스 식별자

CAS: 897-06-3
PubChem CID: 13472
DTXSID: DTXSID00862463
ChEMBL: CHEMBL1078534
ChEBI: CHEBI:40799
UNII: 2166Q8568W
EC Number: 212-977-2
Nikkaji: J38.935H

물성

구조 계산 물성

XLogP: 3
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 21
형식 전하: 0
복잡도: 584

실험 및 물리화학적 성질

Drugs · 3건

DEA Schedule III Controlled Substance -> Anabolic steroids

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds

SpringerMaterials PropertiesChemical shift

Human DrugsPharmaceuticals

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionSolid

Collision Cross Section · 3건

166.5 Å² [M+H]+ [CCS Type: TW]

160.21 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

168.4 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 138 · 138-139 °C(lit.)
끓는 점: 434.2 · 434.2±45.0 °C(Predicted)
밀도: 1.14 · 1.14±0.1 g/cm3(Predicted)
증기압: 0 Pa · 0Pa at 20℃
저장 조건: Refrigerator
용해도: 50 mg/ml; · DMF: 50 mg/ml; DMF:PBS(pH 7.2)(1:1): 0.5 mg/ml; DMSO: 30 mg/ml; Ethanol: 5 mg/ml
물리적 상태: 결정성 고체
수용성: 430 mg/L · 430mg/L at 20℃
주요 응용: 제약
InChI: 1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKey: LUJVUUWNAPIQQI-QAGGRKNESA-N
SMILES: [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]4(C)C(=O)CC[C@@]24[H]
LogP: 2.2 at · 2.2 at 25℃

화학적 성질

White Crystalline Powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (35%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P263, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 20 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

DEA schedule III controlled substance

Status: Active Update: 15-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19098

Hazard Classes and CategoriesAcute Tox. 4 (35%)

안전 데이터

wgk: 3
rtecs: BV7988000
HS 번호: 29372900
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
기존화학 물질: KE-01786
Hazard Classifications: Aquatic Chronic 2Carc. 2Lact.Repr. 1B
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
DEA Controlled Substances: CSCN: 4000CAS SCH: ⅢNARC: N

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

Use ClassificationPharmaceuticals

응용 분야 · 2건

개요Androsta-1,4-diene-3,17-dione (Item No. 24081) is an analytical reference standard categorized as an anabolic androgenic steroid. Androsta-1,4-diene-3,17-dione is a precursor in the synthesis of boldenone and has been used to enhance athletic performance. Androsta-1,4-diene-3,17-dione is regulated as a Schedule III compound in the United States. This product is intended for research and forensic applications.

용도Boldenone related steroid; anabolic androgenic steroid