Basic information
- CAS
72-33-3- Standard SMILES
C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C- InChIKey
IMSSROKUHAOUJS-UHFFFAOYSA-N- Molecular formula
- C21H26O2
- Average molar mass
- 310.4 g/mol
- Monoisotopic mass
- 310.19328007
Overview
See also: Mestranol (annotation moved to).
Names & identifiers
- Preferred name
- 17-Ethynyl-3-methoxyestra-1,3,5(10)-trien-17-ol
- IUPAC
- 17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
- English name
- 17a-Ethynyl-1,3,5(10)-estratriene-3,17b-diol 3-methyl ether
- Molecular formula
- C21H26O2
- Molecular weight
- 310.43
Names & synonyms
Inostralestra-1(10),2,4-trien-17-ol, 17-ethynyl-3-methoxy-component of Ovulencomponent of Norquen.delta.-MVE17-Ethynyl-3-methoxyestra-1,3,5(10)-trien-17-ol3-Methoxy-17.alpha.-ethynylestradiol3-Methoxy-17.alpha.-ethinyloestradiol3-Methoxy-17.alpha.-ethynyloestradiol17.alpha.-Ethinylestradiol 3-methyl ether17.alpha.-Ethynylestradiol 3-methyl ether17.alpha.-Ethynyloestradiol 3-methyl ether
Show more names
MESTRANOL33355EE3MEd-MVEsc4725RS 1044DevocinNorquenOvastolSC 4725
17.alpha.-Ethinyl oestradiol 3-methyl etherEthinyloestradiol 3-methyl etherNSC840328027 C. B.NCIOpen2_00956117-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol17-ethynyl-3-methoxyestra-1(10),2,4-trien-17-olorb1224144
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 519
Experimental & physicochemical properties
SpringerMaterials PropertiesFusion temperature
Physicochemical properties
- Melting point
- 153 · 153-155 °C(lit.)
- Boiling point
- 390.58 °C · 390.58°C (rough estimate)
- alpha
- 2 · +2~+8°(D/20℃)(c=1, 1,4-dioxane)
- Density
- 1.0865 · 1.0865 (rough estimate)
- refractive index
- 1.49 · 1.4900 (estimate)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- 1 mg/ml; · Acetonitrile: 1 mg/ml; Ethanol: 1 mg/ml; Methanol: 1 mg/ml
- pka
- 13.1 · 13.10±0.40(Predicted)
- form
- Solid
- color
- White to off-white
- optical activity
- 15 · [α]15/D +3°, c = 2 in dioxane
- Merck
- 5917 · 5917
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- RC8960000
- hs_code
- 29372900
- Toxicity
- LD50 oral in rat: > 10gm/kg
- risk_code
- 36/37/38-40-48-68
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 22-26-36/37/39-45-36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H351
- Hazard Classifications
- Carc. 2Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P201-P302+P352-P305+P351+P338-P308+P313
- Hazardous Substances Data
- 72-33-3(Hazardous Substances Data)
Chemistry & industry
Applications
UsesPharmacological estrogen molecule
UsesMestranol is an orally active estrogenic steroid. It was the estrogen used in many of the first oral contraceptives
Usesantiemetic
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西格列弗生物科技研究有限责任公司18409274651; 13892423764 · [email protected]
湖北省八峰药化股份有限公司[email protected]
Shanghai Biolang Biotechnology Co., Ltd.+86-15970428662 +86-13397199602 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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