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CAS 207115-38-6 BENZOIC ACID, 3-IODO-4-METHOXY-, ETHYL ESTER molecular structure lightbox
CAS RN: 207115-38-6

BENZOIC ACID, 3-IODO-4-METHOXY-, ETHYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251014 250mg Out of stock Inquiry
  • Product code: SSC-097526
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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 207115-38-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

207115-38-6 / ethyl 3-iodo-4-methoxybenzoate

Standard CAS: 207115-38-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
207115-38-6
Multi CAS
No
Molecular Formula
C10H11IO3
Molecular Weight
306.100000
Exact Mass
305.975290
SMILES
CCOC(=O)C1=CC(=C(C=C1)OC)I
InChI
InChI=1S/C10H11IO3/c1-3-14-10(12)7-4-5-9(13-2)8(11)6-7/h4-6H,3H2,1-2H3
InChIKey
RUMDVSAUEUENFW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
61.67
TPSA
35.53

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.8
Consensus LogP
2.49
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
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)
-2.83

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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