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CAS 139181-42-3 4-(2-Aminoethyl)Phenyl Pivalate 2,2,2-Trifluoroacetate molecular structure lightbox
CAS RN: 139181-42-3

4-(2-Aminoethyl)Phenyl Pivalate 2,2,2-Trifluoroacetate

  • Product code: SSC-049585
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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 139181-42-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

139181-42-3 / [4-(2-aminoethyl)phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

Standard CAS: 139181-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139181-42-3
Multi CAS
No
Molecular Formula
C15H20F3NO4
Molecular Weight
335.320000
Exact Mass
335.134443
SMILES
CC(C)(C)C(=O)OC1=CC=C(C=C1)CCN.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C13H19NO2.C2HF3O2/c1-13(2,3)12(15)16-11-6-4-10(5-7-11)8-9-14;3-2(4,5)1(6)7/h4-7H,8-9,14H2,1-3H3;(H,6,7)
InChIKey
USJJHVHYUMVDIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.98
TPSA
89.62

LogP / Solubility

WLOGP
2.77
MLOGP
2.46
XLogP3
2.77
Consensus LogP
2.67
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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