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CAS 1428236-23-0 1,3-Benzenedicarboxylic acid, 5-bromo-2-iodo-, 1,3-dimethyl ester molecular structure lightbox
CAS RN: 1428236-23-0

1,3-Benzenedicarboxylic acid, 5-bromo-2-iodo-, 1,3-dimethyl ester

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250921 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20251221 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260204 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251211 5g In stock Shanghai, Chengdu Inquiry
  • Product code: starshine_CAS1428236-23-0
  • Purity/Analytical Methods: >99.0%
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1428236-23-0 / dimethyl 5-bromo-2-iodobenzene-1,3-dicarboxylate

Standard CAS: 1428236-23-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1428236-23-0
Multi CAS
No
Molecular Formula
C10H8BrIO4
Molecular Weight
398.980000
Exact Mass
397.865070
SMILES
COC(=O)C1=CC(=CC(=C1I)C(=O)OC)Br
InChI
InChI=1S/C10H8BrIO4/c1-15-9(13)6-3-5(11)4-7(8(6)12)10(14)16-2/h3-4H,1-2H3
InChIKey
ZDTIMZRONIOKRH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
69.54
TPSA
52.6

LogP / Solubility

WLOGP
2.63
MLOGP
2.34
XLogP3
3
Consensus LogP
2.66
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
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
Yes
Log Kp (skin permeation)
-3.29

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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