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CAS 62423-73-8 3-(2-BROMOACETYL)BENZOIC ACID molecular structure lightbox
CAS RN: 62423-73-8

3-(2-BROMOACETYL)BENZOIC ACID

  • Product code: SSC-171600
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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: ＞97%
  • 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 62423-73-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

62423-73-8 / 3-(2-bromoacetyl)benzoic acid

Standard CAS: 62423-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
62423-73-8
Multi CAS
No
Molecular Formula
C9H7BRO3
Molecular Weight
243.050000
Exact Mass
241.957860
InChI
InChI=1S/C9H7BrO3/c10-5-8(11)6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,12,13)
InChIKey
QKEFOVJZNPELQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.53
TPSA
54.37

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
2.4
Consensus LogP
2.03
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-2.81

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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