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CAS 58588-59-3 3-Chloro-4-formylbenzoic acid molecular structure lightbox
CAS RN: 58588-59-3

3-Chloro-4-formylbenzoic acid

  • Product code: SSC-166864
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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 58588-59-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

58588-59-3 / 3-chloro-4-formylbenzoic acid

Standard CAS: 58588-59-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58588-59-3
Multi CAS
No
Molecular Formula
C8H5CLO3
Molecular Weight
184.570000
Exact Mass
183.992722
InChI
InChI=1S/C8H5ClO3/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-4H,(H,11,12)
InChIKey
STTXUSSNIZOQGV-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
43.8
TPSA
54.37

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
2.3
Consensus LogP
1.93
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.53

Drug-likeness / Medicinal Chemistry

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

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