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CAS 205871-52-9 2′-FORMYL-BIPHENYL-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 205871-52-9

2′-FORMYL-BIPHENYL-3-CARBOXYLIC ACID

  • Product code: SSC-096969
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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: 5g
  • Available purity: ≥95%
  • 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 205871-52-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

205871-52-9 / 3-(2-formylphenyl)benzoic acid

Standard CAS: 205871-52-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205871-52-9
Multi CAS
No
Molecular Formula
C14H10O3
Molecular Weight
226.230000
Exact Mass
226.062994
SMILES
C1=CC=C(C(=C1)C=O)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C14H10O3/c15-9-12-4-1-2-7-13(12)10-5-3-6-11(8-10)14(16)17/h1-9H,(H,16,17)
InChIKey
NWVOXGWJNSOFTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.22
TPSA
54.37

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
2.5
Consensus LogP
2.63
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

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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