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CAS 220455-42-5 (6-[2-(TRIFLUOROMETHYL)PHENYL]PYRIDIN-3-YL)METHANOL molecular structure lightbox
CAS RN: 220455-42-5

(6-[2-(TRIFLUOROMETHYL)PHENYL]PYRIDIN-3-YL)METHANOL

  • Product code: SSC-106050
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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
  • 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 220455-42-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

220455-42-5 / [6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methanol

Standard CAS: 220455-42-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220455-42-5
Multi CAS
No
Molecular Formula
C13H10F3NO
Molecular Weight
253.220000
Exact Mass
253.071448
SMILES
C1=CC=C(C(=C1)C2=NC=C(C=C2)CO)C(F)(F)F
InChI
InChI=1S/C13H10F3NO/c14-13(15,16)11-4-2-1-3-10(11)12-6-5-9(8-18)7-17-12/h1-7,18H,8H2
InChIKey
BQRCACRPDMNSBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.6
TPSA
33.12

LogP / Solubility

WLOGP
3.26
MLOGP
2.87
XLogP3
2.5
Consensus LogP
2.88
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

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

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