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CAS 1613269-59-2 Tert-butyl 3-iodo-2-methoxybenzoate molecular structure lightbox
CAS RN: 1613269-59-2

Tert-butyl 3-iodo-2-methoxybenzoate

Product Availability

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3 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260324 100mg Out of stock Inquiry
Batchno.20250501 50mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251125 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-068999
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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 1613269-59-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1613269-59-2 / tert-butyl 3-iodo-2-methoxybenzoate

Standard CAS: 1613269-59-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1613269-59-2
Multi CAS
No
Molecular Formula
C12H15IO3
Molecular Weight
334.150000
Exact Mass
334.006590
SMILES
CC(C)(C)OC(=O)C1=C(C(=CC=C1)I)OC
InChI
InChI=1S/C12H15IO3/c1-12(2,3)16-11(14)8-6-5-7-9(13)10(8)15-4/h5-7H,1-4H3
InChIKey
KVCDDVAHFPZAAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
70.88
TPSA
35.53

LogP / Solubility

WLOGP
3.26
MLOGP
2.88
XLogP3
3.4
Consensus LogP
3.18
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

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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