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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1183082-28-1 / 3-(6-amino-2-pyridinyl)benzonitrile
3-(6-aminopyridin-2-yl)benzonitrile | SCHEMBL901316 | SCHEMBL5572525
Basic Information
CAS
1183082-28-1
Multi CAS
No
Molecular Formula
C12H9N3
Molecular Weight
195.220000
Exact Mass
195.079647
SMILES
C1=CC(=CC(=C1)C2=NC(=CC=C2)N)C#N
InChI
InChI=1S/C12H9N3/c13-8-9-3-1-4-10(7-9)11-5-2-6-12(14)15-11/h1-7H,(H2,14,15)
InChIKey
GFJURGLBGRRHEM-UHFFFAOYSA-N
Synonyms
3-(6-aminopyridin-2-yl)benzonitrile
SCHEMBL901316
SCHEMBL5572525
3-(6-Amino-2-pyridyl)benzonitrile
MFCD12824062
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.8
TPSA
62.7
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
1.9
Consensus LogP
2.01
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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