4-Methylestradiol
Basic information
- CAS
6171-48-8- Standard SMILES
Cc1c(O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12- InChIKey
CSHOYPMKTGTOLM-SMYFESCOSA-N- Molecular formula
- C19H26O2
- Average molar mass
- 286.4 g/mol
- Monoisotopic mass
- 286.19328007
Overview
RN refers to (17beta)-isomer
Names & identifiers
- Preferred name
- 4-Methylestradiol
- IUPAC
- (8R,9S,13S,14S,17S)-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 4-methylestradiol
- Molecular formula
- C19H26O2
- Molecular weight
- 286.41
Names & synonyms
4-Methylestradiol6171-48-894DM04YP7ADTXSID20872685Estra-1,3,5(10)-triene-3,17-diol, 4-methyl-, (17beta)-RefChem:99879DTXCID608203274-Methyl Estradiol4- Methyl EstradiolEstradiol hemihydrate EP Impurity C(8R,9S,13S,14S,17S)-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol(17beta)-4-Methylestra-1,3,5(10)-triene-3,17-diol
Show more names
4-Methylestra-1,3,5(10)-triene-3,17β-diolEstradiol Impurity CEstradiol EP Impurity CEstradiol Hemihydrate Impurity C4-Methylestra-1,3,5(10)-triene-3,17Estradiol IMpurity C (4-Methyl Estradiol)Estradiol Impurity 3(Estradiol EP Impurity C)(17β)-4-Methylestra-1,3,5(10)-triene-3,17-diolEstra-1,3,5(10)-triene-3,17-diol, 4-methyl-, (17β)-
(8R,9S,13S,14S,17S)-4,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diolUNII-94DM04YP7A4-Methylestra-1,3,5(10)-triene-3,17beta-diol (4-Methylestradiol)4-Methylestra-1,3,5(10)-triene-3,17beta-diol; Estradiol Hemihydrate Imp. C (EP); 4-Methylestradiol; Estradiol Hemihydrate Impurity C; Estradiol Impurity CESTRADIOL, 4-METHYL-SCHEMBL5526011FM25493(1S,3aS,3bR,9bS,11aS)-6,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Melting point
- 218 · 218-221 °C(Solv: dichloromethane (75-09-2))
- Boiling point
- 453.3 · 453.3±45.0 °C(Predicted)
- Density
- 1.15 · 1.150±0.06 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), Dioxane (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 10 · 10+-.0.60(Predicted)
- color
- White to Pale Yellow
- InChI
- InChI=1/C19H26O2/c1-11-12-3-4-15-14(13(12)5-7-17(11)20)9-10-19(2)16(15)6-8-18(19)21/h5,7,14-16,18,20-21H,3-4,6,8-10H2,1-2H3/t14-,15-,16+,18+,19+/s3
- InChIKey
- CSHOYPMKTGTOLM-XFQUEABNNA-N
- SMILES
- [C@@]12([H])CCC3C(C)=C(O)C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O |&1:0,12,16,18,21,r|
- FDA UNII
- 94 DM04YP7A · 94DM04YP7A
- Comptox DTXSID
- 20872685 · DTXSID20872685
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H302-H315-H318-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501
Chemistry & industry
Applications
Uses4-Methyl Estradiol (Estradiol EP Impurity C) is an impurity of Estradiol (E888000).
UsesAn impurity of Estradiol (E888000).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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