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 |
147021-86-1 / 4-methyl-3-nitrobenzene-1,2-diamine
Basic Information
CAS
147021-86-1
Multi CAS
No
Molecular Formula
C7H9N3O2
Molecular Weight
167.170000
Exact Mass
167.069477
SMILES
CC1=C(C(=C(C=C1)N)N)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O2/c1-4-2-3-5(8)6(9)7(4)10(11)12/h2-3H,8-9H2,1H3
InChIKey
UOFSMFMNGAKHJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.66
TPSA
95.18
LogP / Solubility
WLOGP
1.07
MLOGP
0.94
XLogP3
1.3
Consensus LogP
1.1
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98
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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