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CAS 141940-29-6 N-BOC-5-TRIFLUOROMETHYLANTHRANILIC ACID molecular structure lightbox
CAS RN: 141940-29-6

N-BOC-5-TRIFLUOROMETHYLANTHRANILIC ACID

  • Product code: SSC-052637
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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 141940-29-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

141940-29-6 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoic acid

Standard CAS: 141940-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141940-29-6
Multi CAS
No
Molecular Formula
C13H14F3NO4
Molecular Weight
305.250000
Exact Mass
305.087492
SMILES
CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H14F3NO4/c1-12(2,3)21-11(20)17-9-5-4-7(13(14,15)16)6-8(9)10(18)19/h4-6H,1-3H3,(H,17,20)(H,18,19)
InChIKey
SFKKGJIKDGSCQC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.26
TPSA
75.63

LogP / Solubility

WLOGP
3.75
MLOGP
3.31
XLogP3
3.4
Consensus LogP
3.49
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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