Basic information
- CAS
19590-55-7- Standard SMILES
C[C@]12CC[C@@H]3c4cc(Br)c(O)c(Br)c4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
UTXNYGUZJLLOSP-ZICKVNAASA-N- Molecular formula
- C18H22Br2O2
- Average molar mass
- 430.2 g/mol
- Monoisotopic mass
- 427.99866
Overview
structure given in first source; has potential use in tumor imaging and assessment
Names & identifiers
- Preferred name
- 2,4-Dibromo-17-estradiol
- IUPAC
- (8R,9S,13S,14S,17S)-2,4-dibromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 2,4-Dibromoestradiol
- Molecular formula
- C18H22Br2O2
- Molecular weight
- 430.17
Names & synonyms
2,4-Dibromo-17-estradiol2,4-Dibromo-17beta-estradiol19590-55-72,4-Dibromo-17beta-oestradiol2,4-DBERefChem:822902,4-DibromoestradiolCHEMBL1627468Estra-1,3,5(10)-triene-3,17-diol, 2,4-dibromo-, (17beta)-NSC 103054Estradiol Impurity 43orb1701857
Show more names
NSC103054NSC-1030542,4-Dibromoestradiol(formB)1,3,5(10)-ESTRATRIEN-2,4-DIBROMO-3,17-BETA-DIOLEstra-1,3,5(10)-triene-3,17-diol, 2,4-dibromo-, (17β)-2,4-dibromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SCHEMBL17047812,4-Dibromoestradiol (form B)GLXC-02966BDBM50471277AKOS040747222CS-0082953T25884(8R,9S,13S,14S,17S)-2,4-dibromo-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Database identifiers
- CAS
19590-55-7
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 445
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Physicochemical properties
- Melting point
- 225 · 225-226 °C
- Boiling point
- 454.793 · 454.793±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.623 · 1.623±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.223 · 7.223±0.60(predicted)
Chemistry & industry
Applications
Uses2,4-Dibromoestradiol (NSC103054) is a compound that is involved in the function of ABCG2 transporter.
Suppliers7 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
北京秦岭医药科技有限公司010-61241352 18901327973 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
上海语锌医药科技有限公司15921286451; 15921286451 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
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Compound notes
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