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 |
1167056-19-0 / 5-chloro-3-nitro-1H-pyrrolo[2,3-c]pyridine
5-Chloro-3-nitro-1H-pyrrolo[2,3-c]pyridine | 5-Chloro-3-nitro-6-azaindole | DTXSID20694647
Basic Information
CAS
1167056-19-0
Multi CAS
No
Molecular Formula
C7H4ClN3O2
Molecular Weight
197.580000
Exact Mass
196.999204
SMILES
C1=C2C(=CNC2=CN=C1Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H4ClN3O2/c8-7-1-4-5(2-10-7)9-3-6(4)11(12)13/h1-3,9H
InChIKey
XJNBRTKNXJRBBE-UHFFFAOYSA-N
Synonyms
5-Chloro-3-nitro-1H-pyrrolo[2,3-c]pyridine
5-Chloro-3-nitro-6-azaindole
DTXSID20694647
MFCD12405158
AKOS016010992
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.76
TPSA
71.82
LogP / Solubility
WLOGP
2.12
MLOGP
1.87
XLogP3
1.8
Consensus LogP
1.93
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately 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)
-2.42
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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