HCID 56929056, compound → HCID 131732661, compound

HRID 2201911Notes

Reaction equation

HRID 2201911 reaction equation
[O:1]=C(CCC(O)=O)C(O)=O.[Cl:11][C:12]1[CH:13]=[CH:14][C:15]2[CH2:21][CH2:20][NH:19][CH2:18][C@H:17]([CH3:22])[C:16]=2[CH:23]=1.O.[C:25]([OH:37])(=[O:36])[CH2:26][C:27]([CH2:32][C:33]([OH:35])=[O:34])([C:29]([OH:31])=[O:30])[OH:28].[C:38]([OH:50])(=[O:49])[CH2:39][C:40]([CH2:45][C:46]([OH:48])=[O:47])([C:42]([OH:44])=[O:43])[OH:41]>O>[OH2:1].[C:25]([OH:37])(=[O:36])[CH2:26][C:27]([CH2:32][C:33]([OH:35])=[O:34])([C:29]([OH:31])=[O:30])[OH:28].[Cl:11][C:12]1[CH:13]=[CH:14][C:15]2[CH2:21][CH2:20][NH:19][CH2:18][C@H:17]([CH3:22])[C:16]=2[CH:23]=1.[Cl:11][C:12]1[CH:13]=[CH:14][C:15]2[CH2:21][CH2:20][NH:19][CH2:18][C@H:17]([CH3:22])[C:16]=2[CH:23]=1.[C:38]([OH:50])(=[O:49])[CH2:39][C:40]([CH2:45][C:46]([OH:48])=[O:47])([C:42]([OH:44])=[O:43])[OH:41]

Participants

4

Reactant 2

HCID 56929056HCID 56929056, compoundHCID 87073277HCID 87073277, compound

Product 1

HCID 131732661HCID 131732661, compound

Reagents, catalysts & solvents 1

HCID 962WaterSolvent2×

Procedure

A known amount of the title salt was dissolved in water and analyzed by UPLC. The amount of Compound 1 in the sample was 53.2%. This is slightly higher than, but in fair agreement with the theoretical amount for a 1:1 citrate hemihydrate salt, 49.3%. The solubility in water was determined to be 33.9 mg/mL of the salt at a pH of 3.75.

Sources & evidence

ORD record
ord-711103523d11499686dfaba0b768c9d3
Source dataset
uspto-grants-2016_06
Patent number
US09365521B2

Reaction notes

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