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CAS 1459-93-4 Dimethyl Isophthalate molecular structure lightbox
CAS RN: 1459-93-4

Dimethyl Isophthalate

  • Product code: SSC-057062
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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: 500g
  • 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 1459-93-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥97% 0 Out of Stock Hong Kong Inquiry

1459-93-4 / dimethyl benzene-1,3-dicarboxylate

Standard CAS: 1459-93-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1459-93-4
Multi CAS
No
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
SMILES
COC(=O)C1=CC(=CC=C1)C(=O)OC
InChI
InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3
InChIKey
VNGOYPQMJFJDLV-UHFFFAOYSA-N

Physical Properties

Melting Point
67.5 °C
Boiling Point
282 °C
Density
1.194 g/cu cm at 20 °C
Physical Description
Other Solid Solid; [HSDB] Chips
Appearance
Needles from dilute alcohol ... Solid at room temperature.
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.12
TPSA
52.6

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
2.2
Consensus LogP
1.52
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
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)
-3.01

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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