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CAS 21702-79-4 METHYL 3,5-DIBROMO-2-HYDROXYBENZOATE molecular structure lightbox
CAS RN: 21702-79-4

METHYL 3,5-DIBROMO-2-HYDROXYBENZOATE

  • Product code: SSC-104470
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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: ＞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 21702-79-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞95% 0 Out of Stock Shanghai Inquiry

21702-79-4 / methyl 3,5-dibromo-2-hydroxybenzoate

Standard CAS: 21702-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21702-79-4
Multi CAS
No
Molecular Formula
C8H6Br2O3
Molecular Weight
309.940000
Exact Mass
309.866320
SMILES
COC(=O)C1=C(C(=CC(=C1)Br)Br)O
InChI
InChI=1S/C8H6Br2O3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3
InChIKey
KISQISIKTRRMOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.85
TPSA
46.53

LogP / Solubility

WLOGP
2.7
MLOGP
2.39
XLogP3
3.4
Consensus LogP
2.83
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.04
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)
-2.69

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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