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CAS 445-04-5 4-AMINO-3-(TRIFLUOROMETHYL)PHENOL molecular structure lightbox
CAS RN: 445-04-5

4-AMINO-3-(TRIFLUOROMETHYL)PHENOL

  • Product code: SSC-152527
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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, 5g, 10g, 25g
  • Available purity: >97%
  • 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 445-04-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Beijing Inquiry

445-04-5 / 4-amino-3-(trifluoromethyl)phenol

Standard CAS: 445-04-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
445-04-5
Multi CAS
Yes
Molecular Formula
C7F3H6NO
Molecular Weight
177.120000
Exact Mass
177.040148
InChI
InChI=1S/C7H6F3NO/c8-7(9,10)5-3-4(12)1-2-6(5)11/h1-3,12H,11H2
InChIKey
VORRYOXJWMUREO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.52
TPSA
46.25

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
1.8
Consensus LogP
1.85
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately 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)
-2.39

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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