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CAS 856167-47-0 3-IODO-4-ISOPROPOXYBENZOIC ACID molecular structure lightbox
CAS RN: 856167-47-0

3-IODO-4-ISOPROPOXYBENZOIC ACID

  • Product code: SSC-194090
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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 856167-47-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

856167-47-0 / 3-iodo-4-propan-2-yloxybenzoic acid

Standard CAS: 856167-47-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
856167-47-0
Multi CAS
No
Molecular Formula
C10H11IO3
Molecular Weight
306.100000
Exact Mass
305.975290
InChI
InChI=1S/C10H11IO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13)
InChIKey
HHYAIENIWGJTJX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.88
TPSA
46.53

LogP / Solubility

WLOGP
2.78
MLOGP
2.46
XLogP3
2.9
Consensus LogP
2.71
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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)
-2.62

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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