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CAS 109862-53-5 1,3-Benzenedicarboxylic acid, 5-(hydroxyMethyl)-, 1,3-diMethyl ester molecular structure lightbox
CAS RN: 109862-53-5

1,3-Benzenedicarboxylic acid, 5-(hydroxyMethyl)-, 1,3-diMethyl ester

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250724 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260624 200mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-011166
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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 109862-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

109862-53-5 / dimethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate

DIMETHYL 5-(HYDROXYMETHYL)ISOPHTHALATE | Dimethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate | MFCD16987721

Standard CAS: 109862-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109862-53-5
Multi CAS
No
Molecular Formula
C11H12O5
Molecular Weight
224.210000
Exact Mass
224.068473
SMILES
COC(=O)C1=CC(=CC(=C1)CO)C(=O)OC
InChI
InChI=1S/C11H12O5/c1-15-10(13)8-3-7(6-12)4-9(5-8)11(14)16-2/h3-5,12H,6H2,1-2H3
InChIKey
JMGDEIHUEMPLRO-UHFFFAOYSA-N
Synonyms
DIMETHYL 5-(HYDROXYMETHYL)ISOPHTHALATE Dimethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate MFCD16987721 1,3-Benzenedicarboxylic acid, 5-(hydroxymethyl)-, 1,3-dimethyl ester dimethyl 5-hydroxymethylisophthalate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.04
TPSA
72.83

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
0.7
Consensus LogP
0.7
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-3.55

Drug-likeness / Medicinal Chemistry

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

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