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CAS 1214327-53-3 2-(2-broMo-5-(trifluoroMethyl)phenyl)acetic acid molecular structure lightbox
CAS RN: 1214327-53-3

2-(2-broMo-5-(trifluoroMethyl)phenyl)acetic acid

  • Product code: SSC-023632
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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: ≥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 1214327-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1214327-53-3 / 2-[2-bromo-5-(trifluoromethyl)phenyl]acetic acid

Standard CAS: 1214327-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1214327-53-3
Multi CAS
No
Molecular Formula
C9H6BrF3O2
Molecular Weight
283.040000
Exact Mass
281.950330
SMILES
C1=CC(=C(C=C1C(F)(F)F)CC(=O)O)Br
InChI
InChI=1S/C9H6BrF3O2/c10-7-2-1-6(9(11,12)13)3-5(7)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKey
ALPVRSDSANUSBW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.48
TPSA
37.3

LogP / Solubility

WLOGP
3.1
MLOGP
2.73
XLogP3
3
Consensus LogP
2.94
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly 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)
-2.25

Drug-likeness / Medicinal Chemistry

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

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