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: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 1
- 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.
16110-99-9 / 3,6-dichlorophthalic acid
Basic Information
CAS
16110-99-9
Multi CAS
No
Molecular Formula
C8H4Cl2O4
Molecular Weight
235.020000
Exact Mass
233.948664
SMILES
C1=CC(=C(C(=C1Cl)C(=O)O)C(=O)O)Cl
InChI
InChI=1S/C8H4Cl2O4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,(H,11,12)(H,13,14)
InChIKey
FLKHCKPUJWBHCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.38
TPSA
74.6
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
1.8
Consensus LogP
2.1
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 16112-60-0
- Product Code: starshine_CAS16112-60-0
- Purity/Analytical method: >99.0%
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