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CAS 77-91-8 Choline Dihydrogen Citrate molecular structure lightbox
CAS RN: 77-91-8

Choline Dihydrogen Citrate

Product Availability

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260104 100g In stock Inquiry
Batchno.20260515 2.5kg Out of stock Inquiry
Batchno.20260629 25g In stock Inquiry
Batchno.20250404 500g Out of stock Inquiry
  • Product code: SSC-186483
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 500g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 77-91-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥97% 0 Out of Stock Hong Kong Inquiry

77-91-8 / 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-hydroxyethyl(trimethyl)azanium

Standard CAS: 77-91-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77-91-8
Multi CAS
Yes
Molecular Formula
C11H21NO8
Molecular Weight
295.290000
Exact Mass
295.126717
InChI
InChI=1S/C6H8O7.C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1
InChIKey
WRPUOFKIGGWQIJ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.73
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
4
Molar refractivity
64.45
TPSA
155.19

LogP / Solubility

WLOGP
-2.9
MLOGP
-2.54
XLogP3
-2.9
Consensus LogP
-2.78
Log S (ESOL)
0.62
Class (ESOL)
Highly soluble
Log S (Ali)
0.11
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.01
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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