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CAS 51727-05-0 5,6-DIMETHYL-2-OXO-1,2-DIHYDRO-PYRIDINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 51727-05-0

5,6-DIMETHYL-2-OXO-1,2-DIHYDRO-PYRIDINE-3-CARBOXYLIC ACID

  • Product code: SSC-158674
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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 51727-05-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

51727-05-0 / 5,6-dimethyl-2-oxo-1H-pyridine-3-carboxylic acid

Standard CAS: 51727-05-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51727-05-0
Multi CAS
Yes
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
InChI
InChI=1S/C8H9NO3/c1-4-3-6(8(11)12)7(10)9-5(4)2/h3H,1-2H3,(H,9,10)(H,11,12)
InChIKey
RRZTUQQCXRBPRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.5
TPSA
70.16

LogP / Solubility

WLOGP
0.69
MLOGP
0.6
XLogP3
0.8
Consensus LogP
0.7
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25

Drug-likeness / Medicinal Chemistry

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

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