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CAS 141940-32-1 5-([(TERT-BUTOXY)CARBONYL]AMINO)-2-FLUOROBENZOIC ACID molecular structure lightbox
CAS RN: 141940-32-1

5-([(TERT-BUTOXY)CARBONYL]AMINO)-2-FLUOROBENZOIC ACID

  • Product code: SSC-052638
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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 141940-32-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

141940-32-1 / 2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

Standard CAS: 141940-32-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141940-32-1
Multi CAS
No
Molecular Formula
C12H14FNO4
Molecular Weight
255.240000
Exact Mass
255.090686
SMILES
CC(C)(C)OC(=O)NC1=CC(=C(C=C1)F)C(=O)O
InChI
InChI=1S/C12H14FNO4/c1-12(2,3)18-11(17)14-7-4-5-9(13)8(6-7)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey
VUEMWLXHFTXNLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.22
TPSA
75.63

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
2.9
Consensus LogP
2.77
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

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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