CID 13487045

Base Information

Chemical Name:CID 13487045
CAS No.:96327-38-7
Molecular Formula:C₁₈H₁₉NO₄
Molecular Weight:313.353
Hs Code.:
ChEMBL ID:CHEMBL9481
DSSTox Substance ID:DTXSID801025158
Nikkaji Number:J1.543.725A

Synonyms:CHEMBL9481;96327-38-7;SCHEMBL11606365;DTXSID801025158;5-(4-propan-2-yloxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

Suppliers and Price of CID 13487045

Supply Marketing:

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

Manufacturers and distributors:

Manufacture/Brand
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Total 0 raw suppliers

Chemical Property of CID 13487045

Chemical Property:

XLogP3:2.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:313.13140809
Heavy Atom Count:23
Complexity:456

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC(C)OC1=CC=C(C=C1)C(=O)C2=CC=C3N2CCC3C(=O)O

Technology Process of CID 13487045

There total 4 articles about CID 13487045 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: 59.0%

: 96326-96-4
5-(4-Isopropoxy-benzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid isopropyl ester

: 96327-38-7
5-(4-Isopropoxy-benzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

Guidance literature:: With potassium carbonate; In methanol; water; for 0.25h; Heating;
DOI:10.1021/jm00146a011

Reference yield:

: 13205-46-4
4-isopropoxybenzoic acid

: 96327-38-7
5-(4-Isopropoxy-benzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

Guidance literature:: Multi-step reaction with 4 steps

1: SOCl₂ / benzene / 11 h / Heating

2: benzene / 5 °C

3: 1.) POCl₃ / 1.) 1,2-dichloroethane, reflux, 1 h, 2.) 1,2-dichloroethane, reflux, 24 h

4: 59 percent / K₂CO₃ / methanol; H₂O / 0.25 h / Heating

With thionyl chloride; potassium carbonate; trichlorophosphate; In methanol; water; benzene;
DOI:10.1021/jm00146a011

Reference yield:

: 36823-82-2
4-isopropoxybenzoyl chloride

: 96327-38-7
5-(4-Isopropoxy-benzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

Guidance literature:: Multi-step reaction with 3 steps

1: benzene / 5 °C

2: 1.) POCl₃ / 1.) 1,2-dichloroethane, reflux, 1 h, 2.) 1,2-dichloroethane, reflux, 24 h

3: 59 percent / K₂CO₃ / methanol; H₂O / 0.25 h / Heating

With potassium carbonate; trichlorophosphate; In methanol; water; benzene;
DOI:10.1021/jm00146a011