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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
90097-52-2 / 2-chloro-3-(chloromethyl)quinoline
Basic Information
CAS
90097-52-2
Multi CAS
Yes
Molecular Formula
C10H7CL2N
Molecular Weight
212.070000
Exact Mass
210.995555
InChI
InChI=1S/C10H7Cl2N/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,6H2
InChIKey
UOIJHUIOTFDGNA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
56.31
TPSA
12.89
LogP / Solubility
WLOGP
3.63
MLOGP
3.19
XLogP3
3.5
Consensus LogP
3.44
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44
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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Kynurenic Acid Hydrate
- CAS RN: 492-27-3
- Product Code: ICTH0303
- Purity/Analytical method: >98.0%(T)(HPLC)
