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CAS 260806-90-4 methyl 3-bromo-2-methoxybenzoate molecular structure lightbox
CAS RN: 260806-90-4

methyl 3-bromo-2-methoxybenzoate

  • Product code: SSC-122939
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 260806-90-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Shanghai Inquiry
0.25g >97% 5 In Stock Beijing Inquiry
1g >97% 5 In Stock Shanghai Inquiry
5g >97% 5 In Stock Shenzhen Inquiry

260806-90-4 / (6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl)methanol

Standard CAS: 260806-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
260806-90-4
Multi CAS
No
Molecular Formula
C9H9BrO3
Molecular Weight
245.070000
Exact Mass
243.973510
SMILES
C1C(OC2=C(O1)C=C(C=C2)Br)CO
InChI
InChI=1S/C9H9BrO3/c1-12-8-6(9(11)13-2)4-3-5-7(8)10/h3-5H,1-2H3
InChIKey
YMRGVTKIFLNUFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.14
TPSA
38.69

LogP / Solubility

WLOGP
1.58
MLOGP
1.4
XLogP3
1.7
Consensus LogP
1.56
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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