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CAS 54005-76-4 Heptanoic acid, 7-iodo-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 54005-76-4

Heptanoic acid, 7-iodo-, 1,1-dimethylethyl ester

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250903 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260606 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250614 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260515 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
Batchno.20251114 5g In stock Tianjin, Chengdu Inquiry
  • Product code: SSC-161508
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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: ≥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 54005-76-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

54005-76-4 / tert-butyl 7-iodoheptanoate

Standard CAS: 54005-76-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54005-76-4
Multi CAS
No
Molecular Formula
C11H21IO2
Molecular Weight
312.190000
Exact Mass
312.058630
InChI
InChI=1S/C11H21IO2/c1-11(2,3)14-10(13)8-6-4-5-7-9-12/h4-9H2,1-3H3
InChIKey
XOJHORWRHKZWFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
67.82
TPSA
26.3

LogP / Solubility

WLOGP
3.71
MLOGP
3.28
XLogP3
4.3
Consensus LogP
3.76
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99

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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