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CAS 1314671-09-4 2-(4-BroMo-2-fluorophenyl)-2-Methylpropanoic acid molecular structure lightbox
CAS RN: 1314671-09-4

2-(4-BroMo-2-fluorophenyl)-2-Methylpropanoic acid

  • Product code: SSC-038390
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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 1314671-09-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1314671-09-4 / 2-(4-bromo-2-fluorophenyl)-2-methylpropanoic acid

Standard CAS: 1314671-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314671-09-4
Multi CAS
No
Molecular Formula
C10H10BrFO2
Molecular Weight
261.090000
Exact Mass
259.984820
SMILES
CC(C)(C1=C(C=C(C=C1)Br)F)C(=O)O
InChI
InChI=1S/C10H10BrFO2/c1-10(2,9(13)14)7-4-3-6(11)5-8(7)12/h3-5H,1-2H3,(H,13,14)
InChIKey
ODHFDRDHMWQTHI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.76
TPSA
37.3

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
3.1
Consensus LogP
2.88
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
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)
-2.22

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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