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CAS 19851-61-7 DIBENZYL TEREPHTHALATE molecular structure lightbox
CAS RN: 19851-61-7

DIBENZYL TEREPHTHALATE

  • Product code: SSC-093539
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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: 0.1g
  • 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 19851-61-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

19851-61-7 / dibenzyl benzene-1,4-dicarboxylate

Standard CAS: 19851-61-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19851-61-7
Multi CAS
No
Molecular Formula
C22H18O4
Molecular Weight
346.400000
Exact Mass
346.120509
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C22H18O4/c23-21(25-15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)22(24)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKey
IWGFEQWCMAADJZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
97.57
TPSA
52.6

LogP / Solubility

WLOGP
4.4
MLOGP
3.89
XLogP3
5.3
Consensus LogP
4.53
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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