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CAS 24202-79-7 3-(METHOXYCARBONYL)ISONICOTINIC ACID molecular structure lightbox
CAS RN: 24202-79-7

3-(METHOXYCARBONYL)ISONICOTINIC ACID

  • Product code: SSC-118240
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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: ＞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 24202-79-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

24202-79-7 / 3-methoxycarbonylpyridine-4-carboxylic acid

Standard CAS: 24202-79-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24202-79-7
Multi CAS
No
Molecular Formula
C8H7NO4
Molecular Weight
181.150000
Exact Mass
181.037508
SMILES
COC(=O)C1=C(C=CN=C1)C(=O)O
InChI
InChI=1S/C8H7NO4/c1-13-8(12)6-4-9-3-2-5(6)7(10)11/h2-4H,1H3,(H,10,11)
InChIKey
GTCDOGAERTYZBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.54
TPSA
76.49

LogP / Solubility

WLOGP
0.57
MLOGP
0.5
XLogP3
0.2
Consensus LogP
0.42
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-3.42

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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