![CAS 1226804-02-9 4-chloro-5,5-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1226804-02-9.png)
CAS RN: 1226804-02-9
4-chloro-5,5-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
- Product code: SSC-025796
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 |
1226804-02-9 / 4-chloro-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
Basic Information
CAS
1226804-02-9
Multi CAS
No
Molecular Formula
C8H8ClN3O
Molecular Weight
197.620000
Exact Mass
197.035590
SMILES
CC1(C2=C(NC1=O)N=CN=C2Cl)C
InChI
InChI=1S/C8H8ClN3O/c1-8(2)4-5(9)10-3-11-6(4)12-7(8)13/h3H,1-2H3,(H,10,11,12,13)
InChIKey
KYBINFJRIXEZGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.38
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.7
TPSA
54.88
LogP / Solubility
WLOGP
1.36
MLOGP
1.2
XLogP3
1.3
Consensus LogP
1.29
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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