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 | Shenzhen | Inquiry |
208511-07-3 / 3-chloro-4-nitro-1H-indole
Basic Information
CAS
208511-07-3
Multi CAS
No
Molecular Formula
C8H5ClN2O2
Molecular Weight
196.590000
Exact Mass
196.003955
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=CN2)Cl
InChI
InChI=1S/C8H5ClN2O2/c9-5-4-10-6-2-1-3-7(8(5)6)11(12)13/h1-4,10H
InChIKey
IBHFPQVONMGFLC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.96
TPSA
58.93
LogP / Solubility
WLOGP
2.73
MLOGP
2.4
XLogP3
2.5
Consensus LogP
2.54
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98
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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