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CAS 1244855-76-2 4-Chloro-5-iodo-pyrrolo[2,3-d]pyriMidine-7-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1244855-76-2

4-Chloro-5-iodo-pyrrolo[2,3-d]pyriMidine-7-carboxylic acid tert-butyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260326 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-028360
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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: ＞97%
  • 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 1244855-76-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1244855-76-2 / tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate

Standard CAS: 1244855-76-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1244855-76-2
Multi CAS
No
Molecular Formula
C11H11ClIN3O2
Molecular Weight
379.580000
Exact Mass
378.958450
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1N=CN=C2Cl)I
InChI
InChI=1S/C11H11ClIN3O2/c1-11(2,3)18-10(17)16-4-6(13)7-8(12)14-5-15-9(7)16/h4-5H,1-3H3
InChIKey
AGIMUTXQXSASMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
76.89
TPSA
57.01

LogP / Solubility

WLOGP
3.47
MLOGP
3.08
XLogP3
3.5
Consensus LogP
3.35
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
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
Yes
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

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

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