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CAS 622-06-0 2-Butenedioic acid(Z)-bis(phenyl methyl)ester molecular structure lightbox
CAS RN: 622-06-0

2-Butenedioic acid(Z)-bis(phenyl methyl)ester

  • Product code: SSC-171255
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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: ≥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 622-06-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

622-06-0 / dibenzyl but-2-enedioate

Standard CAS: 622-06-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
622-06-0
Multi CAS
Yes
Molecular Formula
C18H16O4
Molecular Weight
296.300000
Exact Mass
296.104859
InChI
InChI=1S/C18H16O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKey
CPZVJYPXOWWFSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
81.62
TPSA
52.6

LogP / Solubility

WLOGP
3.03
MLOGP
2.68
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
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)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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