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 | Shanghai | Inquiry |
129667-70-5 / 6-aminonaphthalene-2-carbonitrile
Basic Information
CAS
129667-70-5
Multi CAS
No
Molecular Formula
C11H8N2
Molecular Weight
168.190000
Exact Mass
168.068748
SMILES
C1=CC2=C(C=CC(=C2)N)C=C1C#N
InChI
InChI=1S/C11H8N2/c12-7-8-1-2-10-6-11(13)4-3-9(10)5-8/h1-6H,13H2
InChIKey
GVUVTAZRRLAJLS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.08
TPSA
49.81
LogP / Solubility
WLOGP
2.29
MLOGP
2.01
XLogP3
2
Consensus LogP
2.1
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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