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CAS 103440-53-5 4-iodo-2-Methyl-benzoic acid Methyl ester molecular structure lightbox
CAS RN: 103440-53-5

4-iodo-2-Methyl-benzoic acid Methyl ester

  • Product code: SSC-004979
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 0.25g, 25g, 100g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 103440-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Hong Kong Inquiry
5g >95% 4 In Stock Beijing Inquiry
10g >95% 3 In Stock Hong Kong Inquiry
0.25g >95% 2 In Stock Hong Kong Inquiry
25g >95% 0 Out of Stock Shanghai Inquiry
100g >95% 0 Out of Stock Shanghai Inquiry

103440-53-5 / methyl 4-iodo-2-methylbenzoate

Methyl 4-iodo-2-methylbenzoate | Benzoic acid, 4-iodo-2-methyl-, methyl ester | DTXSID00571765

Standard CAS: 103440-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103440-53-5
Multi CAS
No
Molecular Formula
C9H9IO2
Molecular Weight
276.070000
Exact Mass
275.964730
SMILES
CC1=C(C=CC(=C1)I)C(=O)OC
InChI
InChI=1S/C9H9IO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,1-2H3
InChIKey
AMTCFHNIEBPFLM-UHFFFAOYSA-N
Synonyms
Methyl 4-iodo-2-methylbenzoate Benzoic acid, 4-iodo-2-methyl-, methyl ester DTXSID00571765 RefChem:1079194 DTXCID20522537

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.24
TPSA
26.3

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
3.4
Consensus LogP
2.63
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.71

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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