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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1159202-33-1 / triphenylene-2,3,6,7,10,11-hexamine
Triphenylene-2,3,6,7,10,11-hexaamine | 2,3,6,7,10,11-Hexaaminotriphenylene | Triphenylene-2,3,6,7,10,11-hexamine
Basic Information
CAS
1159202-33-1
Multi CAS
No
Molecular Formula
C18H18N6
Molecular Weight
318.400000
Exact Mass
318.159295
SMILES
C1=C2C3=CC(=C(C=C3C4=CC(=C(C=C4C2=CC(=C1N)N)N)N)N)N
InChI
InChI=1S/C18H18N6/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/h1-6H,19-24H2
InChIKey
FXVCQLLAIUUIHJ-UHFFFAOYSA-N
Synonyms
Triphenylene-2,3,6,7,10,11-hexaamine
2,3,6,7,10,11-Hexaaminotriphenylene
Triphenylene-2,3,6,7,10,11-hexamine
SCHEMBL18623483
SCHEMBL30424189
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
18
H-bond acceptors
6
H-bond donors
6
Molar refractivity
105.43
TPSA
156.12
LogP / Solubility
WLOGP
2.64
MLOGP
2.34
XLogP3
0.8
Consensus LogP
1.93
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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