CAS RN: 865836-87-9
Triphenylene-2,3,6,7,10,11-hexaol hydrate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-195762
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 | Hong Kong | Inquiry |
865836-87-9 / triphenylene-2,3,6,7,10,11-hexol;hydrate
Basic Information
CAS
865836-87-9
Multi CAS
No
Molecular Formula
C18H14O7
Molecular Weight
342.300000
Exact Mass
342.073953
InChI
InChI=1S/C18H12O6.H2O/c19-13-1-7-8(2-14(13)20)10-4-17(23)18(24)6-12(10)11-5-16(22)15(21)3-9(7)11;/h1-6,19-24H;1H2
InChIKey
RRFZCJGLIHVKTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
H-bond acceptors
6
H-bond donors
6
Molar refractivity
92.56
TPSA
152.88
LogP / Solubility
WLOGP
2.56
MLOGP
2.27
XLogP3
2.56
Consensus LogP
2.46
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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