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CAS 56977-10-7 Butanedioic acid, hydroxy-, bis(phenylMethyl) ester molecular structure lightbox
CAS RN: 56977-10-7

Butanedioic acid, hydroxy-, bis(phenylMethyl) ester

  • Product code: SSC-165046
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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 56977-10-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

56977-10-7 / dibenzyl 2-hydroxybutanedioate

Standard CAS: 56977-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56977-10-7
Multi CAS
No
Molecular Formula
C18H18O5
Molecular Weight
314.300000
Exact Mass
314.115424
InChI
InChI=1S/C18H18O5/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14/h1-10,16,19H,11-13H2
InChIKey
RWMHFANJOASIHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.1
TPSA
72.83

LogP / Solubility

WLOGP
2.22
MLOGP
1.97
XLogP3
2.3
Consensus LogP
2.16
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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