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CAS 1052647-27-4 Methyl 5-iodo-2,4-diMethylbenzoate molecular structure lightbox
CAS RN: 1052647-27-4

Methyl 5-iodo-2,4-diMethylbenzoate

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260428 100mg Out of stock Inquiry
Batchno.20260618 100mg / 500mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
Batchno.20250421 1g In stock Shenzhen Inquiry
Batchno.20260207 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250111 5g In stock Tianjin Inquiry
  • Product code: SSC-006996
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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: ＞97%
  • 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 1052647-27-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1052647-27-4 / methyl 5-iodo-2,4-dimethylbenzoate

methyl 5-iodo-2,4-dimethylbenzoate | DTXSID90661023 | RefChem:356108

Standard CAS: 1052647-27-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1052647-27-4
Multi CAS
Yes
Molecular Formula
C10H11IO2
Molecular Weight
290.100000
Exact Mass
289.980380
SMILES
CC1=CC(=C(C=C1C(=O)OC)I)C
InChI
InChI=1S/C10H11IO2/c1-6-4-7(2)9(11)5-8(6)10(12)13-3/h4-5H,1-3H3
InChIKey
ZETITKGSTYFZFM-UHFFFAOYSA-N
Synonyms
methyl 5-iodo-2,4-dimethylbenzoate DTXSID90661023 RefChem:356108 DTXCID60611772 MFCD11112900

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
59.97
TPSA
26.3

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
3.2
Consensus LogP
2.76
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-2.58

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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