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CAS 16698-52-5 sodium 3,4-dihydro-2H-pyran-2-carboxylate molecular structure lightbox
CAS RN: 16698-52-5

sodium 3,4-dihydro-2H-pyran-2-carboxylate

  • Product code: SSC-072853
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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: 1g
  • Available purity: ≥95%
  • 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 16698-52-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

16698-52-5 / sodium 3,4-dihydro-2H-pyran-2-carboxylate

Standard CAS: 16698-52-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16698-52-5
Multi CAS
No
Molecular Formula
C6H7NaO3
Molecular Weight
150.110000
Exact Mass
150.029288
SMILES
C1CC(OC=C1)C(=O)[O-].[Na+]
InChI
InChI=1S/C6H8O3.Na/c7-6(8)5-3-1-2-4-9-5;/h2,4-5H,1,3H2,(H,7,8);/q;+1/p-1
InChIKey
QLCKHRQGBNMBPB-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
28.25
TPSA
49.36

LogP / Solubility

WLOGP
-3.57
MLOGP
-3.14
XLogP3
-3.57
Consensus LogP
-3.43
Log S (ESOL)
1.54
Class (ESOL)
Highly soluble
Log S (Ali)
1.78
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.2
Class (SILICOS-IT)
Highly 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)
-6.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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