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CAS 1968-71-4 Methyl 2-broMo-3,4,5-triMethoxybenzoate molecular structure lightbox
CAS RN: 1968-71-4

Methyl 2-broMo-3,4,5-triMethoxybenzoate

  • Product code: starshine_CAS1968-71-4
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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: 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 1968-71-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Beijing Inquiry

1968-71-4 / methyl 2-bromo-3,4,5-trimethoxybenzoate

Standard CAS: 1968-71-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1968-71-4
Multi CAS
No
Molecular Formula
C11H13BrO5
Molecular Weight
305.120000
Exact Mass
303.994640
SMILES
COC1=C(C(=C(C(=C1)C(=O)OC)Br)OC)OC
InChI
InChI=1S/C11H13BrO5/c1-14-7-5-6(11(13)17-4)8(12)10(16-3)9(7)15-2/h5H,1-4H3
InChIKey
ZEOHPLFQOMVEDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
65.14
TPSA
53.99

LogP / Solubility

WLOGP
2.26
MLOGP
2
XLogP3
2.4
Consensus LogP
2.22
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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)
-2.98

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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