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CAS 1027818-89-8 5-Iodo-2-(trifluoromethyl)pyridin-4-ol, 4-Hydroxy-5-iodo-alpha,alpha,alpha-trifluoro-2-picoline molecular structure lightbox
CAS RN: 1027818-89-8

5-Iodo-2-(trifluoromethyl)pyridin-4-ol, 4-Hydroxy-5-iodo-alpha,alpha,alpha-trifluoro-2-picoline

  • Product code: SSC-004131
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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: ＞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 1027818-89-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1027818-89-8 / 5-iodo-2-(trifluoromethyl)-1H-pyridin-4-one

5-iodo-2-(trifluoromethyl)pyridin-4-ol | 5-iodo-2-(trifluoromethyl)-4-pyridinol | DTXSID301283975

Standard CAS: 1027818-89-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1027818-89-8
Multi CAS
No
Molecular Formula
C6H3F3INO
Molecular Weight
288.990000
Exact Mass
288.921150
SMILES
C1=C(NC=C(C1=O)I)C(F)(F)F
InChI
InChI=1S/C6H3F3INO/c7-6(8,9)5-1-4(12)3(10)2-11-5/h1-2H,(H,11,12)
InChIKey
CGLFJGAJEPFGDZ-UHFFFAOYSA-N
Synonyms
5-iodo-2-(trifluoromethyl)pyridin-4-ol 5-iodo-2-(trifluoromethyl)-4-pyridinol DTXSID301283975 RefChem:536336 DTXCID701714459

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.78
TPSA
32.86

LogP / Solubility

WLOGP
2
MLOGP
1.77
XLogP3
1.7
Consensus LogP
1.82
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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