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CAS 1214339-37-3 DL-3-bromo-5-(trifluoromethyl)mandelic acid molecular structure lightbox
CAS RN: 1214339-37-3

DL-3-bromo-5-(trifluoromethyl)mandelic acid

  • Product code: SSC-023708
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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 1214339-37-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1214339-37-3 / 2-[3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid

Standard CAS: 1214339-37-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1214339-37-3
Multi CAS
No
Molecular Formula
C9H6BrF3O3
Molecular Weight
299.040000
Exact Mass
297.945240
SMILES
C1=C(C=C(C=C1C(F)(F)F)Br)C(C(=O)O)O
InChI
InChI=1S/C9H6BrF3O3/c10-6-2-4(7(14)8(15)16)1-5(3-6)9(11,12)13/h1-3,7,14H,(H,15,16)
InChIKey
ONDYSDOPVUUHLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.74
TPSA
57.53

LogP / Solubility

WLOGP
2.59
MLOGP
2.29
XLogP3
2.4
Consensus LogP
2.43
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.71

Drug-likeness / Medicinal Chemistry

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

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