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: 10g, 25g, 100g, 5g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 25g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 100g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
| 1g | ≥95% | 1 In Stock | Shenzhen | Inquiry |
6946-22-1 / 3-aminophthalic acid;hydrochloride
Basic Information
CAS
6946-22-1
Multi CAS
Yes
Molecular Formula
C8H8CLNO4
Molecular Weight
217.600000
Exact Mass
217.014185
InChI
InChI=1S/C8H7NO4.ClH/c9-5-3-1-2-4(7(10)11)6(5)8(12)13;/h1-3H,9H2,(H,10,11)(H,12,13);1H
InChIKey
ZBZAVEORKXFUQB-UHFFFAOYSA-N
Physical Properties
Physical Description
White to off-white solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
52.02
TPSA
100.62
LogP / Solubility
WLOGP
1.09
MLOGP
0.96
XLogP3
1.09
Consensus LogP
1.05
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately 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)
-3.28
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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