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CAS 21771-89-1 2-(4-bromophenyl)-2-phenylacetic acid molecular structure lightbox
CAS RN: 21771-89-1

2-(4-bromophenyl)-2-phenylacetic acid

  • Product code: SSC-105074
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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: ≥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 21771-89-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

21771-89-1 / 2-(4-bromophenyl)-2-phenylacetic acid

Standard CAS: 21771-89-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21771-89-1
Multi CAS
No
Molecular Formula
C14H11BrO2
Molecular Weight
291.140000
Exact Mass
289.994240
SMILES
C1=CC=C(C=C1)C(C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C14H11BrO2/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)
InChIKey
YNCBITWCPFWJJG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
70.06
TPSA
37.3

LogP / Solubility

WLOGP
3.67
MLOGP
3.24
XLogP3
3.8
Consensus LogP
3.57
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly 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)
-1.89

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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