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 | Beijing | Inquiry |
1521-60-4 / 2,4,6-trimethyl-3-nitroaniline
Basic Information
CAS
1521-60-4
Multi CAS
No
Molecular Formula
C9H12N2O2
Molecular Weight
180.200000
Exact Mass
180.089878
SMILES
CC1=CC(=C(C(=C1N)C)[N+](=O)[O-])C
InChI
InChI=1S/C9H12N2O2/c1-5-4-6(2)9(11(12)13)7(3)8(5)10/h4H,10H2,1-3H3
InChIKey
CLNCRNJUFHMIAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.72
TPSA
69.16
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
2.2
Consensus LogP
2.05
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately 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)
-2.33
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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- Purity/Analytical method: >99.0%
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