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CAS 72885-02-0 3-Penten-2-one, 4-amino-1,1,1-trifluoro- molecular structure lightbox
CAS RN: 72885-02-0

3-Penten-2-one, 4-amino-1,1,1-trifluoro-

  • Product code: SSC-182362
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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, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 6
  • 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 72885-02-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g -- 1 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Shenzhen Inquiry
1g -- 1 In Stock Beijing Inquiry
1g ≥95% 1 In Stock Hong Kong Inquiry
5g -- 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

72885-02-0 / (E)-4-amino-1,1,1-trifluoropent-3-en-2-one

Standard CAS: 72885-02-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72885-02-0
Multi CAS
Yes
Molecular Formula
C5F3H6NO
Molecular Weight
153.100000
Exact Mass
153.040148
InChI
InChI=1S/C5H6F3NO/c1-3(9)2-4(10)5(6,7)8/h2H,9H2,1H3/b3-2+
InChIKey
WNMWQCIQTDNYEO-NSCUHMNNSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
29.01
TPSA
43.09

LogP / Solubility

WLOGP
0.98
MLOGP
0.86
XLogP3
1.5
Consensus LogP
1.11
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
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)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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