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CAS 1823056-63-8 3-Hydroxy-2-iodo-benzoic acid methyl ester molecular structure lightbox
CAS RN: 1823056-63-8

3-Hydroxy-2-iodo-benzoic acid methyl ester

  • Product code: SSC-083456
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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 1823056-63-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1823056-63-8 / methyl 3-hydroxy-2-iodobenzoate

Standard CAS: 1823056-63-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1823056-63-8
Multi CAS
No
Molecular Formula
C8H7IO3
Molecular Weight
278.040000
Exact Mass
277.943990
SMILES
COC(=O)C1=C(C(=CC=C1)O)I
InChI
InChI=1S/C8H7IO3/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4,10H,1H3
InChIKey
JNZRHECKQSCTAZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.16
TPSA
46.53

LogP / Solubility

WLOGP
1.78
MLOGP
1.58
XLogP3
2.1
Consensus LogP
1.82
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-3.15

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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