(+)-Anti-bpde

Base Information Edit

Chemical Name:(+)-Anti-bpde
CAS No.:63323-31-9
Deprecated CAS:111137-80-5,143785-32-4,60268-85-1,91327-01-4
Molecular Formula:C₂₀H₁₄O₃
Molecular Weight:302.34
Hs Code.:
UNII:L0951YSJ5E,RZT81YA9NW
DSSTox Substance ID:DTXSID0040967
Nikkaji Number:J239.107D
Wikidata:Q81984140
Mol file:63323-31-9.mol

Synonyms:7r,8t-dihydroxy-9,10t-oxy-7,8,9,10-tetrahydrobenzo(a)pyrene;benzo(a)pyrene diolepoxide I;BPDE-I

Suppliers and Price of (+)-Anti-bpde

Supply Marketing:Edit

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 3 raw suppliers

Chemical Property of (+)-Anti-bpde Edit

Chemical Property:

Melting Point:227°C (rough estimate)
Refractive Index:1.4618 (estimate)
Boiling Point:383.36°C (rough estimate)
Density:1.2559 (rough estimate)
XLogP3:2.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:0
Exact Mass:302.094294304
Heavy Atom Count:23
Complexity:507

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Chemical Classes:Other Classes -> Polycyclic Aromatic Hydrocarbons
Canonical SMILES:C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2
Isomeric SMILES:C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]6[C@@H](O6)[C@H]([C@@H]5O)O)C=C2

Technology Process of (+)-Anti-bpde

There total 32 articles about (+)-Anti-bpde 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: 52.0%

: 60864-95-1
(-)-7R-trans-Benzo pyrene-7,8-dihydrodiol

: 63323-31-9,111137-80-5,91327-01-4
(-)-(7R,8S,9S,10R)-7,8-dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene

Guidance literature:: With 3-chloro-benzenecarboperoxoic acid; In tetrahydrofuran; for 2h; Ambient temperature;
DOI:10.1039/c39950001699

Reference yield:

: C₂₁H₁₃ClO₄

: 63323-30-8,55097-80-8,58917-67-2,58917-91-2,60268-85-1,60268-86-2,63323-29-5,63323-31-9,63357-09-5,64397-28-0,64912-49-8,64912-50-1,82111-22-6,111137-80-5,91327-01-4
(+/-)-r-7,t-8-Dihydroxy-t-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene

Guidance literature:: With sodium hydroxide; In tetrahydrofuran; at 0 - 20 ℃; for 2h; Yield given;
DOI:10.1021/ja00147a031

Reference yield:

: 1714-29-0
1-bromopyrene

: 63323-30-8,55097-80-8,58917-67-2,58917-91-2,60268-85-1,60268-86-2,63323-29-5,63323-31-9,63357-09-5,64397-28-0,64912-49-8,64912-50-1,82111-22-6,111137-80-5,91327-01-4
(+/-)-r-7,t-8-Dihydroxy-t-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene

Guidance literature:: Multi-step reaction with 6 steps

1: 1.) n-BuLi, 2.) B(OMe)3, 3.) H₂O₂, 4.) t-BuNH₂, 5.) Et₃N

2: n-BuLi / tetrahydrofuran / 5 h / -78 - 20 °C

3: H₂ / PtO₂ / tetrahydrofuran / 4 h / 735.5 Torr / Ambient temperature

4: 1.) BF₃*OEt₂, NaI / 1.) CH₃CN, from 0 deg C to RT, 2 h, 2.) CH₂Cl₂, reflux, 3 h

5: BCl₃ / CH₂Cl₂ / 0.5 h / -20 °C

6: 4 M aq.NaOH / tetrahydrofuran / 2 h / 0 - 20 °C

With sodium hydroxide; n-butyllithium; Trimethyl borate; boron trifluoride diethyl etherate; hydrogen; dihydrogen peroxide; boron trichloride; tert-butylamine; triethylamine; sodium iodide; platinum(IV) oxide; In tetrahydrofuran; dichloromethane;
DOI:10.1021/ja00147a031