![CAS 1385694-71-2 4-(5-nitro-1H-benzo[d]imidazol-2-yl)aniline HCL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1385694-71-2.gif)
CAS RN: 1385694-71-2
4-(5-nitro-1H-benzo[d]imidazol-2-yl)aniline HCL
- Product code: SSC-048563
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1385694-71-2 / 4-(6-nitro-1H-benzimidazol-2-yl)aniline;hydrochloride
Basic Information
CAS
1385694-71-2
Multi CAS
No
Molecular Formula
C13H11ClN4O2
Molecular Weight
290.700000
Exact Mass
290.057053
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])N.Cl
InChI
InChI=1S/C13H10N4O2.ClH/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13;/h1-7H,14H2,(H,15,16);1H
InChIKey
BUIKLZMKQGDIKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
79.84
TPSA
97.84
LogP / Solubility
WLOGP
3.14
MLOGP
2.78
XLogP3
3.14
Consensus LogP
3.02
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 1385694-77-8 4-Oxo-1-[3-(trifluoromethyl)phenyl]cyclohexanecarboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1385694-77-8.gif)