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CAS 1039364-45-8 4-Chloro-2-iodopyrrolo[1,… molecular structure lightbox
CAS RN: 1039364-45-8

4-Chloro-2-iodopyrrolo[1,…

Product Availability

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251005 100mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 100mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-005591
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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: 1g
  • 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 1039364-45-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1039364-45-8 / 4-chloro-2-iodopyrrolo[2,1-f][1,2,4]triazine

4-chloro-2-iodopyrrolo[2,1-f][1,2,4]triazine | 4-Chloro-2-iodopyrrolo[1,2-f][1,2,4]triazine | MFCD11505876

Standard CAS: 1039364-45-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1039364-45-8
Multi CAS
Yes
Molecular Formula
C6H3ClIN3
Molecular Weight
279.460000
Exact Mass
278.906020
SMILES
C1=CN2C(=C1)C(=NC(=N2)I)Cl
InChI
InChI=1S/C6H3ClIN3/c7-5-4-2-1-3-11(4)10-6(8)9-5/h1-3H
InChIKey
ACSUHYOSODMNIG-UHFFFAOYSA-N
Synonyms
4-chloro-2-iodopyrrolo[2,1-f][1,2,4]triazine 4-Chloro-2-iodopyrrolo[1,2-f][1,2,4]triazine MFCD11505876 4-chloro-2-iodo-Pyrrolo[2,1-f][1,2,4]triazine SCHEMBL10001043

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
Molar refractivity
50.71
TPSA
30.19

LogP / Solubility

WLOGP
1.99
MLOGP
1.76
XLogP3
2.1
Consensus LogP
1.95
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

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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