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CAS 544479-61-0 2-(tert-butoxycarbonylaMino)-4,4,4-trifluorobutanoic acid molecular structure lightbox
CAS RN: 544479-61-0

2-(tert-butoxycarbonylaMino)-4,4,4-trifluorobutanoic acid

  • Product code: SSC-162133
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 544479-61-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Beijing Inquiry

544479-61-0 / 4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Standard CAS: 544479-61-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
544479-61-0
Multi CAS
Yes
Molecular Formula
C9F3H14NO4
Molecular Weight
257.210000
Exact Mass
257.087492
InChI
InChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)13-5(6(14)15)4-9(10,11)12/h5H,4H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
UCUKFQMRNHNNQY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.47
TPSA
75.63

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
2
Consensus LogP
1.87
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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)
-2.93

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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