![CAS 1638772-11-8 2-chloro-5,5-dimethyl-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-6-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1638772-11-8.gif)
CAS RN: 1638772-11-8
2-chloro-5,5-dimethyl-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-6-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260327 | 100mg / 500mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1638772-11-8
- Purity/Analytical Methods: >99.0%
1638772-11-8 / 2-chloro-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
Basic Information
CAS
1638772-11-8
Multi CAS
No
Molecular Formula
C8H8ClN3O
Molecular Weight
197.620000
Exact Mass
197.035590
SMILES
CC1(C2=CN=C(N=C2NC1=O)Cl)C
InChI
InChI=1S/C8H8ClN3O/c1-8(2)4-3-10-7(9)12-5(4)11-6(8)13/h3H,1-2H3,(H,10,11,12,13)
InChIKey
ANLSHVHLNFEOSB-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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