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CAS 1033955-80-4 5-Iodo-nicotinic acid methyl ester molecular structure lightbox
CAS RN: 1033955-80-4

5-Iodo-nicotinic acid methyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260520 100mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-004915
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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 1033955-80-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1033955-80-4 / methyl 5-iodopyridine-3-carboxylate

4-Iodo-3-nitrotoluene | DTXSID70201380 | NSC 294

Standard CAS: 1033955-80-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1033955-80-4
Multi CAS
Yes
Molecular Formula
C7H6INO2
Molecular Weight
263.030000
Exact Mass
262.944330
SMILES
COC(=O)C1=CC(=CN=C1)I
InChI
InChI=1S/C7H6INO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3
InChIKey
UVHUNOURUDGOSN-UHFFFAOYSA-N
Synonyms
4-Iodo-3-nitrotoluene DTXSID70201380 NSC 294 RefChem:99444 DTXCID70123871

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.29
TPSA
39.19

LogP / Solubility

WLOGP
1.47
MLOGP
1.3
XLogP3
1.4
Consensus LogP
1.39
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-3.28

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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