![CAS 1434050-55-1 4-Chloro-2-(7,7-diMethyl-1-oxo-3,4,7,8-tetrahydro-1H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2(6H)-yl)nicotinaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1434050-55-1.gif)
CAS RN: 1434050-55-1
4-Chloro-2-(7,7-diMethyl-1-oxo-3,4,7,8-tetrahydro-1H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2(6H)-yl)nicotinaldehyde
- Product code: SSC-054799
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 |
1434050-55-1 / 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde
Basic Information
CAS
1434050-55-1
Multi CAS
No
Molecular Formula
C18H18ClN3O2
Molecular Weight
343.800000
Exact Mass
343.108755
SMILES
CC1(CC2=C(C1)N3CCN(C(=O)C3=C2)C4=NC=CC(=C4C=O)Cl)C
InChI
InChI=1S/C18H18ClN3O2/c1-18(2)8-11-7-14-17(24)22(6-5-21(14)15(11)9-18)16-12(10-23)13(19)3-4-20-16/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKey
PKWFXNWHHJGUPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.39
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
91.93
TPSA
55.2
LogP / Solubility
WLOGP
3.13
MLOGP
2.78
XLogP3
2.6
Consensus LogP
2.84
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
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
3
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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