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CAS 127437-29-0 DIETHYL 5-BROMOISOPHTHALATE molecular structure lightbox
CAS RN: 127437-29-0

DIETHYL 5-BROMOISOPHTHALATE

  • Product code: SSC-035002
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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: 25g
  • 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 127437-29-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

127437-29-0 / diethyl 5-bromobenzene-1,3-dicarboxylate

Standard CAS: 127437-29-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127437-29-0
Multi CAS
No
Molecular Formula
C12H13BrO4
Molecular Weight
301.130000
Exact Mass
299.999720
SMILES
CCOC(=O)C1=CC(=CC(=C1)Br)C(=O)OCC
InChI
InChI=1S/C12H13BrO4/c1-3-16-11(14)8-5-9(7-10(13)6-8)12(15)17-4-2/h5-7H,3-4H2,1-2H3
InChIKey
ZDFHATYWKREQJF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
66.06
TPSA
52.6

LogP / Solubility

WLOGP
2.8
MLOGP
2.48
XLogP3
3.1
Consensus LogP
2.79
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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