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CAS 2100306-73-6 Benzyloxy carbonyl-PEG3-acid molecular structure lightbox
CAS RN: 2100306-73-6

Benzyloxy carbonyl-PEG3-acid

  • Product code: SSC-099878
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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 2100306-73-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

2100306-73-6 / 3-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]propanoic acid

Standard CAS: 2100306-73-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2100306-73-6
Multi CAS
No
Molecular Formula
C17H24O7
Molecular Weight
340.400000
Exact Mass
340.152203
SMILES
C1=CC=C(C=C1)COC(=O)CCOCCOCCOCCC(=O)O
InChI
InChI=1S/C17H24O7/c18-16(19)6-8-21-10-12-23-13-11-22-9-7-17(20)24-14-15-4-2-1-3-5-15/h1-5H,6-14H2,(H,18,19)
InChIKey
XTVQHJQMAHLFTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
1
Molar refractivity
85.56
TPSA
91.29

LogP / Solubility

WLOGP
1.64
MLOGP
1.46
XLogP3
0.6
Consensus LogP
1.23
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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