![CAS 22277-01-6 4-Chloro-5-nitro-7H-pyrrolo[2,3-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/22277-01-6.gif)
CAS RN: 22277-01-6
4-Chloro-5-nitro-7H-pyrrolo[2,3-d]pyrimidine
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.20250121 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS22277-01-6
- Purity/Analytical Methods: >99.0%
22277-01-6 / 4-chloro-5-nitro-7H-pyrrolo[2,3-d]pyrimidine
Basic Information
CAS
22277-01-6
Multi CAS
No
Molecular Formula
C6H3ClN4O2
Molecular Weight
198.570000
Exact Mass
197.994453
SMILES
C1=C(C2=C(N1)N=CN=C2Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H3ClN4O2/c7-5-4-3(11(12)13)1-8-6(4)10-2-9-5/h1-2H,(H,8,9,10)
InChIKey
FTYXRILYMGQZIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.55
TPSA
84.71
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
1.5
Consensus LogP
1.45
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
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
![CAS 2227-98-7 5H-Pyrrolo[3,2-d]pyrimidin-4-amine (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2227-98-7.gif)
