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CAS 121936-68-3 2-bromo-4-mehtoxyl-5-hydroxybenzoic acid molecular structure lightbox
CAS RN: 121936-68-3

2-bromo-4-mehtoxyl-5-hydroxybenzoic acid

  • Product code: SSC-024766
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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: 5g, 10g, 25g, 100g
  • 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 121936-68-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 5 In Stock Shanghai Inquiry
10g ≥97% 5 In Stock Hong Kong Inquiry
25g ≥97% 5 In Stock Hong Kong Inquiry
100g ≥97% 5 In Stock Shanghai Inquiry

121936-68-3 / 2-bromo-5-hydroxy-4-methoxybenzoic acid

Standard CAS: 121936-68-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121936-68-3
Multi CAS
No
Molecular Formula
C8H7BrO4
Molecular Weight
247.040000
Exact Mass
245.952770
SMILES
COC1=C(C=C(C(=C1)Br)C(=O)O)O
InChI
InChI=1S/C8H7BrO4/c1-13-7-3-5(9)4(8(11)12)2-6(7)10/h2-3,10H,1H3,(H,11,12)
InChIKey
QOHWIPQTBHQOQW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.32
TPSA
66.76

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.8
Consensus LogP
1.77
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-2.91

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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