![CAS 1244855-70-6 7-benzyl-5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1244855-70-6.gif)
CAS RN: 1244855-70-6
7-benzyl-5-bromo-4-chloro-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.20251107 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1244855-70-6
- Purity/Analytical Methods: >99.0%
1244855-70-6 / 7-benzyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
Basic Information
CAS
1244855-70-6
Multi CAS
No
Molecular Formula
C13H9BrClN3
Molecular Weight
322.590000
Exact Mass
320.966840
SMILES
C1=CC=C(C=C1)CN2C=C(C3=C2N=CN=C3Cl)Br
InChI
InChI=1S/C13H9BrClN3/c14-10-7-18(6-9-4-2-1-3-5-9)13-11(10)12(15)16-8-17-13/h1-5,7-8H,6H2
InChIKey
AZKTYDCWFGQUGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
75.78
TPSA
30.71
LogP / Solubility
WLOGP
3.9
MLOGP
3.44
XLogP3
3.9
Consensus LogP
3.75
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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