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CAS 18520-63-3 Monobenzyl Terephthalate molecular structure lightbox
CAS RN: 18520-63-3

Monobenzyl Terephthalate

  • Product code: SSC-085719
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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 18520-63-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

18520-63-3 / 4-phenylmethoxycarbonylbenzoic acid

Standard CAS: 18520-63-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18520-63-3
Multi CAS
No
Molecular Formula
C15H12O4
Molecular Weight
256.250000
Exact Mass
256.073559
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H12O4/c16-14(17)12-6-8-13(9-7-12)15(18)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
InChIKey
RGRIMQYNCUGNDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.96
TPSA
63.6

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
3.5
Consensus LogP
2.89
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

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

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