3-Deoxyestradiol

Base Information

• Chemical Name: 3-Deoxyestradiol
• CAS No.: 2529-64-8
• Molecular Formula: C18H24 O
• Molecular Weight: 256.388
• NSC Number: 22194
• UNII: 4B7KRX7E7M
• DSSTox Substance ID: DTXSID6022470
• Nikkaji Number: J604.134E
• Wikidata: Q27115996
• ChEMBL ID: CHEMBL194749
• Mol file: 2529-64-8.mol

Synonyms:3-Deoxyestradiol;2529-64-8;UNII-4B7KRX7E7M;4B7KRX7E7M;CHEMBL194749;CHEBI:34331;NSC22194;NSC-22194;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;3-Deoxy-17beta-estradiol;Estra-1,3,5(10)-trien-17-ol, (17beta)-;Estra-1,3,5(10)-trien-17-ol, (17.beta.)-;Estradiol, 3-deoxy-;3-Deoxy-17.beta.-estradiol;17.beta.-Estradiol, 3-deoxy-;Estra-1,3,5(10)-trien-17.beta.-ol;17.beta.-Hydroxyestra-1,3,5(10)-triene;BIDD:ER0080;SCHEMBL3891911;DTXSID6022470;3-Deoxy-D-3,17.beta.-estradiol;BDBM50405375;NSC 22194;1,5(10)-Estratriene-17.beta.-ol;Estra-1,3,5(10)-trien-17beta-ol;Estra-1,5(10)-trien-17.beta.-ol;17.beta.-Hydroxyestra-1,5(10)-triene;NCI60_001838;(17beta)-estra-1,3,5(10)-trien-17-ol;Estra-1,5(10)-trien-17-ol, (17.beta.)-;Q27115996;(17.BETA.)-ESTRA-1(10),2,4-TRIEN-17-OL;(17.BETA.)-ESTRA-1,3,5(10)-TRIEN-17-OL;ESTRA-1(10),2,4-TRIEN-17-OL, (17.BETA.)-

Chemical Property of 3-Deoxyestradiol

Chemical Property:

• Vapor Pressure: 9.7E-07mmHg at 25°C
• Melting Point: 117.5-119.0 °C
• Boiling Point: 388.8°C at 760 mmHg
• PKA: 15.07±0.40(Predicted)
• Flash Point: 155.7°C
• PSA: 20.23000
• Density: 1.094g/cm³
• LogP: 3.90360
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 256.182715385
• Heavy Atom Count: 19
• Complexity: 352

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2O)CCC4=CC=CC=C34
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC=CC=C34