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CAS 1112840-98-8 4-Iodo-3-methoxyaniline molecular structure lightbox
CAS RN: 1112840-98-8

4-Iodo-3-methoxyaniline

  • Product code: SSC-012090
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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: ≥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 1112840-98-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1112840-98-8 / 4-iodo-3-methoxyaniline

4-iodo-3-methoxyaniline | DTXSID00627190 | RefChem:293530

Standard CAS: 1112840-98-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1112840-98-8
Multi CAS
No
Molecular Formula
C7H8INO
Molecular Weight
249.050000
Exact Mass
248.965060
SMILES
COC1=C(C=CC(=C1)N)I
InChI
InChI=1S/C7H8INO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3
InChIKey
UZGFJRXMIDJYJK-UHFFFAOYSA-N
Synonyms
4-iodo-3-methoxyaniline DTXSID00627190 RefChem:293530 DTXCID40577943 MFCD11041297

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.12
TPSA
35.25

LogP / Solubility

WLOGP
1.88
MLOGP
1.66
XLogP3
1.9
Consensus LogP
1.81
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately 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)
-2.9

Drug-likeness / Medicinal Chemistry

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

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