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CAS 180624-11-7 Methyl 4-Amino-3-iodo-5-methylbenzoate molecular structure lightbox
CAS RN: 180624-11-7

Methyl 4-Amino-3-iodo-5-methylbenzoate

  • Product code: SSC-081598
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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 180624-11-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

180624-11-7 / methyl 4-amino-3-iodo-5-methylbenzoate

Standard CAS: 180624-11-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180624-11-7
Multi CAS
No
Molecular Formula
C9H10INO2
Molecular Weight
291.090000
Exact Mass
290.975630
SMILES
CC1=CC(=CC(=C1N)I)C(=O)OC
InChI
InChI=1S/C9H10INO2/c1-5-3-6(9(12)13-2)4-7(10)8(5)11/h3-4H,11H2,1-2H3
InChIKey
ZXTGJAFWTQHNJD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.65
TPSA
52.32

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
2.1
Consensus LogP
1.94
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

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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