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CAS 1691841-09-4 Methyl 3-(4-Iodophenyl)-3-oxopropionate molecular structure lightbox
CAS RN: 1691841-09-4

Methyl 3-(4-Iodophenyl)-3-oxopropionate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260130 250mg / 1g / 5g Out of stock 3-5 business days Inquiry
  • Product code: SSC-073805
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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: ≥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 1691841-09-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1691841-09-4 / methyl 3-(4-iodophenyl)-3-oxopropanoate

Standard CAS: 1691841-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1691841-09-4
Multi CAS
No
Molecular Formula
C10H9IO3
Molecular Weight
304.080000
Exact Mass
303.959640
SMILES
COC(=O)CC(=O)C1=CC=C(C=C1)I
InChI
InChI=1S/C10H9IO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKey
IPFQUUYMEDLRKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
60.12
TPSA
43.37

LogP / Solubility

WLOGP
2.04
MLOGP
1.81
XLogP3
2.3
Consensus LogP
2.05
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly 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)
-3.13

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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