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CAS 213744-81-1 4-chloro-5-iodo-7-isopropyl-7H-pyrrolo[2,3-d]pyrimidine molecular structure lightbox
CAS RN: 213744-81-1

4-chloro-5-iodo-7-isopropyl-7H-pyrrolo[2,3-d]pyrimidine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250223 1g / 5g / 10g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-102071
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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: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 213744-81-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

213744-81-1 / 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine

Standard CAS: 213744-81-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213744-81-1
Multi CAS
No
Molecular Formula
C9H9ClIN3
Molecular Weight
321.540000
Exact Mass
320.952970
SMILES
CC(C)N1C=C(C2=C1N=CN=C2Cl)I
InChI
InChI=1S/C9H9ClIN3/c1-5(2)14-3-6(11)7-8(10)12-4-13-9(7)14/h3-5H,1-2H3
InChIKey
KJHYDYATVCGFKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
65.64
TPSA
30.71

LogP / Solubility

WLOGP
3.27
MLOGP
2.89
XLogP3
2.9
Consensus LogP
3.02
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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