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CAS 19804-07-0 DIMETHYL 5-HYDROXYPYRIDINE-3,4-DICARBOXYLATE molecular structure lightbox
CAS RN: 19804-07-0

DIMETHYL 5-HYDROXYPYRIDINE-3,4-DICARBOXYLATE

  • Product code: SSC-093354
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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 19804-07-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

19804-07-0 / dimethyl 5-hydroxypyridine-3,4-dicarboxylate

Standard CAS: 19804-07-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19804-07-0
Multi CAS
No
Molecular Formula
C9H9NO5
Molecular Weight
211.170000
Exact Mass
211.048072
SMILES
COC(=O)C1=CN=CC(=C1C(=O)OC)O
InChI
InChI=1S/C9H9NO5/c1-14-8(12)5-3-10-4-6(11)7(5)9(13)15-2/h3-4,11H,1-2H3
InChIKey
KIURMFAVIJKWTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
48.58
TPSA
85.72

LogP / Solubility

WLOGP
0.36
MLOGP
0.32
XLogP3
0.8
Consensus LogP
0.49
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.75

Drug-likeness / Medicinal Chemistry

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

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