![CAS 103589-67-9 3-chloro-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/103589-67-9.gif)
CAS RN: 103589-67-9
3-chloro-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile
- Product code: SSC-005157
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
103589-67-9 / 3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
3-chloro-6,7-dihydro-5H-Cyclopenta[c]pyridine-4-carbonitrile | 3-chloro-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile | MFCD19690416
Basic Information
CAS
103589-67-9
Multi CAS
No
Molecular Formula
C9H7ClN2
Molecular Weight
178.620000
Exact Mass
178.029776
SMILES
C1CC2=CN=C(C(=C2C1)C#N)Cl
InChI
InChI=1S/C9H7ClN2/c10-9-8(4-11)7-3-1-2-6(7)5-12-9/h5H,1-3H2
InChIKey
FLEGGCQGXMOSQW-UHFFFAOYSA-N
Synonyms
3-chloro-6,7-dihydro-5H-Cyclopenta[c]pyridine-4-carbonitrile
3-chloro-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile
MFCD19690416
SCHEMBL19212125
SCHEMBL30502798
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
Molar refractivity
45.99
TPSA
36.68
LogP / Solubility
WLOGP
2.1
MLOGP
1.84
XLogP3
2.4
Consensus LogP
2.11
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.32
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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