CAS RN: 872091-83-3
4-CHLORO-3-CYANOMETHYL-BENZOIC ACID METHYL ESTER
- Product code: SSC-196922
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
872091-83-3 / methyl 4-chloro-3-(cyanomethyl)benzoate
Basic Information
CAS
872091-83-3
Multi CAS
No
Molecular Formula
C10H8CLNO2
Molecular Weight
209.630000
Exact Mass
209.024356
InChI
InChI=1S/C10H8ClNO2/c1-14-10(13)8-2-3-9(11)7(6-8)4-5-12/h2-3,6H,4H2,1H3
InChIKey
BCVKNCFKAFOXOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.11
TPSA
50.09
LogP / Solubility
WLOGP
2.19
MLOGP
1.93
XLogP3
2.1
Consensus LogP
2.07
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-2.44
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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