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CAS 1820802-04-7 2-Iodo-N-isopropyl-5-methoxybenzamide molecular structure lightbox
CAS RN: 1820802-04-7

2-Iodo-N-isopropyl-5-methoxybenzamide

  • Product code: SSC-082937
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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: 0.1g
  • 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 1820802-04-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

1820802-04-7 / 2-iodo-5-methoxy-N-propan-2-ylbenzamide

Standard CAS: 1820802-04-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1820802-04-7
Multi CAS
No
Molecular Formula
C11H14INO2
Molecular Weight
319.140000
Exact Mass
319.006930
SMILES
CC(C)NC(=O)C1=C(C=CC(=C1)OC)I
InChI
InChI=1S/C11H14INO2/c1-7(2)13-11(14)9-6-8(15-3)4-5-10(9)12/h4-7H,1-3H3,(H,13,14)
InChIKey
GVEZXYQXMZPPPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.31
TPSA
38.33

LogP / Solubility

WLOGP
2.44
MLOGP
2.16
XLogP3
2.6
Consensus LogP
2.4
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

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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