CAS RN: 85985-43-9
1-ANTHROYL CYANIDE, 95%(HPLC)
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-194700
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 | Beijing | Inquiry |
85985-43-9 / anthracene-1-carbonyl cyanide
Basic Information
CAS
85985-43-9
Multi CAS
Yes
Molecular Formula
C16H9NO
Molecular Weight
231.250000
Exact Mass
231.068414
InChI
InChI=1S/C16H9NO/c17-10-16(18)14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-9H
InChIKey
UQJCYUIDHXVQDZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
71.4
TPSA
40.86
LogP / Solubility
WLOGP
3.7
MLOGP
3.26
XLogP3
4.4
Consensus LogP
3.79
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
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)
-1.5
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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