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, 25g
- 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.
7153-22-2 / ethyl 4-cyanobenzoate
Basic Information
CAS
7153-22-2
Multi CAS
Yes
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
InChI
InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3
InChIKey
JLSSWDFCYXSLQX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
47.11
TPSA
50.09
LogP / Solubility
WLOGP
1.73
MLOGP
1.52
XLogP3
2.5
Consensus LogP
1.92
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Purity/Analytical method: >98.0%(GC)
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