Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Beijing | Inquiry |
| 1g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 5g | -- | 2 In Stock | Beijing | Inquiry |
| 5g | ≥98% | 2 In Stock | Shenzhen | Inquiry |
| 10g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
13958-93-5 / 3,5-dichloropyridine-4-carboxylic acid
Basic Information
CAS
13958-93-5
Multi CAS
No
Molecular Formula
C6H3Cl2NO2
Molecular Weight
192.000000
Exact Mass
190.954084
SMILES
C1=C(C(=C(C=N1)Cl)C(=O)O)Cl
InChI
InChI=1S/C6H3Cl2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11)
InChIKey
BUQPTOSHKHYHHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.22
TPSA
50.19
LogP / Solubility
WLOGP
2.09
MLOGP
1.84
XLogP3
1.6
Consensus LogP
1.84
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
