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: 10g
- Available purity: ≥99%
- 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 |
|---|---|---|---|---|
| 10g | ≥99% | 0 Out of Stock | Beijing | Inquiry |
21539-53-7 / 3-(tert-butylamino)propanenitrile
Basic Information
CAS
21539-53-7
Multi CAS
No
Molecular Formula
C7H14N2
Molecular Weight
126.200000
Exact Mass
126.115698
SMILES
CC(C)(C)NCCC#N
InChI
InChI=1S/C7H14N2/c1-7(2,3)9-6-4-5-8/h9H,4,6H2,1-3H3
InChIKey
DGXPYBHONIFYLU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.99
TPSA
35.82
LogP / Solubility
WLOGP
1.29
MLOGP
1.12
XLogP3
0.5
Consensus LogP
0.97
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
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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