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CAS 90001-44-8 2-bromo-4-formylbenzoic acid molecular structure lightbox
CAS RN: 90001-44-8

2-bromo-4-formylbenzoic acid

  • Product code: SSC-202320
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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
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 90001-44-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Hong Kong Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Hong Kong Inquiry

90001-44-8 / 2-bromo-4-formylbenzoic acid

Standard CAS: 90001-44-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
90001-44-8
Multi CAS
No
Molecular Formula
C8H5BRO3
Molecular Weight
229.030000
Exact Mass
227.942210
InChI
InChI=1S/C8H5BrO3/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-4H,(H,11,12)
InChIKey
FBBRWSVWLQWAOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.49
TPSA
54.37

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
1.9
Consensus LogP
1.86
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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