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CAS 1227577-09-4 4-IODO-2-METHOXY-5-(TRIFLUOROMETHYL)PYRIDINE molecular structure lightbox
CAS RN: 1227577-09-4

4-IODO-2-METHOXY-5-(TRIFLUOROMETHYL)PYRIDINE

  • Product code: SSC-026057
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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
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 1227577-09-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Hong Kong Inquiry
0.25g >95% 2 In Stock Shenzhen Inquiry
1g >95% 2 In Stock Shenzhen Inquiry

1227577-09-4 / 4-iodo-2-methoxy-5-(trifluoromethyl)pyridine

Standard CAS: 1227577-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227577-09-4
Multi CAS
No
Molecular Formula
C7H5F3INO
Molecular Weight
303.020000
Exact Mass
302.936800
SMILES
COC1=NC=C(C(=C1)I)C(F)(F)F
InChI
InChI=1S/C7H5F3INO/c1-13-6-2-5(11)4(3-12-6)7(8,9)10/h2-3H,1H3
InChIKey
RVAOTZFCDAFUIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.51
TPSA
22.12

LogP / Solubility

WLOGP
2.71
MLOGP
2.4
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

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

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