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CAS 869109-30-8 3-(phenylMethoxy)-1,1-cyc… molecular structure lightbox
CAS RN: 869109-30-8

3-(phenylMethoxy)-1,1-cyc…

  • Product code: SSC-196231
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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: ≥98%
  • 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 869109-30-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry

869109-30-8 / dipropan-2-yl 3-phenylmethoxycyclobutane-1,1-dicarboxylate

Standard CAS: 869109-30-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
869109-30-8
Multi CAS
No
Molecular Formula
C19H26O5
Molecular Weight
334.400000
Exact Mass
334.178024
InChI
InChI=1S/C19H26O5/c1-13(2)23-17(20)19(18(21)24-14(3)4)10-16(11-19)22-12-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3
InChIKey
KEJBIVMGKDBTBK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
89.14
TPSA
61.83

LogP / Solubility

WLOGP
3.26
MLOGP
2.88
XLogP3
3.5
Consensus LogP
3.21
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

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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