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CAS 209224-95-3 4-bromo-2,3-dihydro-1H-indene-2-carboxylic acid molecular structure lightbox
CAS RN: 209224-95-3

4-bromo-2,3-dihydro-1H-indene-2-carboxylic acid

  • Product code: SSC-098931
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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: 0.25g
  • 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 209224-95-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

209224-95-3 / 4-bromo-2,3-dihydro-1H-indene-2-carboxylic acid

Standard CAS: 209224-95-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209224-95-3
Multi CAS
No
Molecular Formula
C10H9BrO2
Molecular Weight
241.080000
Exact Mass
239.978590
SMILES
C1C(CC2=C1C=CC=C2Br)C(=O)O
InChI
InChI=1S/C10H9BrO2/c11-9-3-1-2-6-4-7(10(12)13)5-8(6)9/h1-3,7H,4-5H2,(H,12,13)
InChIKey
SVJMSROPAWUXIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.68
TPSA
37.3

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
2.4
Consensus LogP
2.21
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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