CAS RN: 220000-86-2
4-Chloropyridine-2-carboxylic acid tert-butyl ester
- Product code: SSC-105829
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
220000-86-2 / tert-butyl 4-chloropyridine-2-carboxylate
Basic Information
CAS
220000-86-2
Multi CAS
No
Molecular Formula
C10H12ClNO2
Molecular Weight
213.660000
Exact Mass
213.055656
SMILES
CC(C)(C)OC(=O)C1=NC=CC(=C1)Cl
InChI
InChI=1S/C10H12ClNO2/c1-10(2,3)14-9(13)8-6-7(11)4-5-12-8/h4-6H,1-3H3
InChIKey
BSCMJQUASNXFIA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
54.42
TPSA
39.19
LogP / Solubility
WLOGP
2.69
MLOGP
2.37
XLogP3
2.7
Consensus LogP
2.59
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-2.11
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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