![CAS 1367868-00-5 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1367868-00-5.gif)
CAS RN: 1367868-00-5
2-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250618 | 100mg / 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1367868-00-5
- Purity/Analytical Methods: >99.0%
1367868-00-5 / 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
Basic Information
CAS
1367868-00-5
Multi CAS
No
Molecular Formula
C7H4ClN3O
Molecular Weight
181.580000
Exact Mass
181.004290
SMILES
C1=C(C2=CN=C(N=C2N1)Cl)C=O
InChI
InChI=1S/C7H4ClN3O/c8-7-10-2-5-4(3-12)1-9-6(5)11-7/h1-3H,(H,9,10,11)
InChIKey
YCDSHMBDFBSDIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.29
TPSA
58.64
LogP / Solubility
WLOGP
1.42
MLOGP
1.25
XLogP3
1.1
Consensus LogP
1.26
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
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)
-2.82
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
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