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CAS 252552-12-8 4,6-dichloro-5-methylnicotinic acid molecular structure lightbox
CAS RN: 252552-12-8

4,6-dichloro-5-methylnicotinic acid

  • Product code: SSC-121041
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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 252552-12-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

252552-12-8 / 4,6-dichloro-5-methylpyridine-3-carboxylic acid

Standard CAS: 252552-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252552-12-8
Multi CAS
No
Molecular Formula
C7H5Cl2NO2
Molecular Weight
206.020000
Exact Mass
204.969734
SMILES
CC1=C(C(=CN=C1Cl)C(=O)O)Cl
InChI
InChI=1S/C7H5Cl2NO2/c1-3-5(8)4(7(11)12)2-10-6(3)9/h2H,1H3,(H,11,12)
InChIKey
CBSZOUNRMFQJOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.95
TPSA
50.19

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2.3
Consensus LogP
2.27
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly 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)
-2.28

Drug-likeness / Medicinal Chemistry

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

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