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CAS 113855-57-5 1-Hydroxy-4-iodonaphthalene molecular structure lightbox
CAS RN: 113855-57-5

1-Hydroxy-4-iodonaphthalene

  • Product code: SSC-013849
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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: 0.25g, 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 113855-57-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

113855-57-5 / 4-iodonaphthalen-1-ol

4-iodonaphthalen-1-ol | 1-Iodo-4-naphthol | 1-Hydroxy-4-iodonaphthalene

Standard CAS: 113855-57-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113855-57-5
Multi CAS
No
Molecular Formula
C10H7IO
Molecular Weight
270.070000
Exact Mass
269.954160
SMILES
C1=CC=C2C(=C1)C(=CC=C2I)O
InChI
InChI=1S/C10H7IO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H
InChIKey
OETOATKYKFWHOL-UHFFFAOYSA-N
Synonyms
4-iodonaphthalen-1-ol 1-Iodo-4-naphthol 1-Hydroxy-4-iodonaphthalene MFCD17012478 4-Iodo-1-naphthol

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.33
TPSA
20.23

LogP / Solubility

WLOGP
3.15
MLOGP
2.78
XLogP3
3.5
Consensus LogP
3.14
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.03
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)
-2.13

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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