Pivmecillinam CAS#: 32886-97-8; 凯望编码 (ChemWhat Code): 98134

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Pivmecillinam
IUPAC Name2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
分子结构Structure of Pivmecillinam CAS# 32886-97-8
CAS编号 32886-97-8
EINECS Number251-278-7
别名
6β-azepan-1-ylmethyleneamino-penicillanic acid 2,2-dimethyl-propionyloxymethyl ester, amdinocillin pivoxil, pivmecillinam
分子式C21H33N3O5S.HCl
分子量476.03
InChIInChI=1S/C21H33N3O5S.ClH/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23;/h12,14-15,17H,6-11,13H2,1-5H3;1H/t14-,15+,17-;/m1./s1
InChI KeyUHPXMYLONAGUPC-WKLLBTDKSA-N
Canonical SMILESCC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C
Patent Information
No data available

Physical Data

AppearanceWhite or almost white crystalline powder
SolubilityDMSO: soluble5mg/mL, clear (warmed)
Melting Point, °C
118 – 119
117 – 119
119 – 120

Spectra

No data available
For more detailed information, please visit ECHA C&L website
Source: European Chemicals Agency (ECHA)
License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
License URL: https://echa.europa.eu/web/guest/legal-notice
Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate
URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446
Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Pivmecillinam CAS 32886-97-8
Route of Synthesis (ROS) of Pivmecillinam CAS 32886-97-8
ConditionsYield
entspr.6-Amin, Hexamethylenimin, HC(OC2H5)3;
6-Amino-penizillansaeure (6-AP) 1.Pivaloyloxymethylchlorid,DMF, Triethylamin 2. /BRN= 163211/, CHCl3, Triethylamin;
/BRN= 894181/, DMF, Triethylamin, Pivaloyloxymethylchlorid (S.193);
Entspr. Amin, Acyl.;
Amin, R2NCH=X;

Safety and Hazards

No data available

Other Data

TransportationUnder the room temperature and away from light
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量439.576
logP2.671
HBA8
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)113.81
Rotatable Bond (RotB)8
Matching Veber Rules2
Use Pattern
Pivmecillinam CAS# 32886-97-8 is an orally active prodrug of mecillinam, an extended-spectrum penicillin antibiotic.
Pivmecillinam is the pivaloyloxymethyl ester of mecillinam.
Pivmecillinam is only considered to be active against Gram-negative bacteria, and is used primarily in the treatment of lower urinary tract infections.
It as the first-line drug of choice for empirical treatment of acute cystitis.
It has also been used to treat paratyphoid fever and shigellosis.

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