2-Hydroxyestriol

Base Information

• Chemical Name: 2-Hydroxyestriol
• CAS No.: 1232-80-0
• Deprecated CAS: 22945-42-2
• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.386
• European Community (EC) Number: 634-142-5
• UNII: XS3NDJ547R
• DSSTox Substance ID: DTXSID10924400
• Nikkaji Number: J506.572K
• Wikipedia: 2-Hydroxyestriol
• ChEMBL ID: CHEMBL1908073
• Mol file: 1232-80-0.mol

Synonyms:2-hydroxyestriol

Chemical Property of 2-Hydroxyestriol

Chemical Property:

• Vapor Pressure: 5.3E-11mmHg at 25°C
• Melting Point: 255 - 265 °C
• Boiling Point: 504.6 ºC at 760 mmHg
• Flash Point: 238.4ºC
• PSA: 80.92000
• Density: 1.334 g/cm3
• LogP: 2.28560
• Storage Temp.: −20°C
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 304.16745924
• Heavy Atom Count: 22
• Complexity: 441

Purity/Quality:

98%Min ^*data from raw suppliers

2-Hydroxyestriol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 40
• Safety Statements: 22-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=CC(=C(C=C34)O)O
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=CC(=C(C=C34)O)O
• Uses: 2-Hydroxyestriol is used to characterize oxidative metabolites of 17β-estradiol and estrone formed by 15 selectively expressed human cytochrome P 450 isoforms.

Technology Process of 2-Hydroxyestriol

There total 9 articles about 2-Hydroxyestriol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

2-hydroxyestriol 3-methylether (28818-82-8) → 2-hydroxyestriol (47199-64-4,1232-80-0)

Guidance literature:

With boron tribromide; In dichloromethane;

DOI:10.1016/0039-128X(76)90055-6

Reference yield:

Acetic acid (8R,9S,13S,14S,16R,17R)-2,16-diacetoxy-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl ester → 2-hydroxyestriol (47199-64-4,1232-80-0)

Guidance literature:

Multi-step reaction with 2 steps

1: KOH / ethanol

2: BBr₃ / CH₂Cl₂

With potassium hydroxide; boron tribromide; In ethanol; dichloromethane;

DOI:10.1016/0039-128X(76)90055-6

Reference yield:

Acetic acid (8R,9S,13S,14S,16R,17R)-16-acetoxy-2-acetyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl ester → 2-hydroxyestriol (47199-64-4,1232-80-0)

Guidance literature:

Multi-step reaction with 3 steps

1: MCPBA / CHCl₃

2: KOH / ethanol

3: BBr₃ / CH₂Cl₂

With potassium hydroxide; boron tribromide; 3-chloro-benzenecarboperoxoic acid; In ethanol; dichloromethane; chloroform;

DOI:10.1016/0039-128X(76)90055-6

upstream raw materials:

2-Nitroestriol-16α,17β-diacetat

2,3,17-Triacetoxy-oestra-1,3,5⁽¹⁰⁾,16-tetraen

2-hydroxyestriol 3-methylether

3,16α,17β-Estratriol 16,17-diacetate

Refernces

• 1、 Elce,Po Chu Lai. "Water soluble metabolites of the estrogens. Quantitation of C 18 tetrols in rat feces". . p. 335 - 352. Retrieved 2007/10/13.