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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
36268-70-9 / N-[2-(cyanomethyl)phenyl]methanesulfonamide
Basic Information
CAS
36268-70-9
Multi CAS
Yes
Molecular Formula
C9H10N2O2S
Molecular Weight
210.260000
Exact Mass
210.046299
InChI
InChI=1S/C9H10N2O2S/c1-14(12,13)11-9-5-3-2-4-8(9)6-7-10/h2-5,11H,6H2,1H3
InChIKey
YHHDVFAYFWDZCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.23
TPSA
69.96
LogP / Solubility
WLOGP
1.12
MLOGP
0.99
XLogP3
0.5
Consensus LogP
0.87
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-3.2
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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