CAS RN: 2101-86-2
4-Azidotoluene solution, ≥95.0% (HPLC)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250527 | 1ml / 5ml / 10ml / 50ml | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: LINA920487
2101-86-2 / 1-azido-4-methylbenzene
Basic Information
CAS
2101-86-2
Multi CAS
No
Molecular Formula
C7H7N3
Molecular Weight
133.150000
Exact Mass
133.063997
SMILES
CC1=CC=C(C=C1)N=[N+]=[N-]
InChI
InChI=1S/C7H7N3/c1-6-2-4-7(5-3-6)9-10-8/h2-5H,1H3
InChIKey
YVXDRCDGBCOJHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
39.99
TPSA
48.76
LogP / Solubility
WLOGP
2.94
MLOGP
2.58
XLogP3
3
Consensus LogP
2.84
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly 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)
-1.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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