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CAS 6638-98-8 (4-phenylmethoxyphenyl) dodecanoate molecular structure lightbox
CAS RN: 6638-98-8

(4-phenylmethoxyphenyl) dodecanoate

  • Product code: SSC-176049
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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: 25g
  • 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 6638-98-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

6638-98-8 / (4-phenylmethoxyphenyl) dodecanoate

Standard CAS: 6638-98-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6638-98-8
Multi CAS
Yes
Molecular Formula
C25H34O3
Molecular Weight
382.500000
Exact Mass
382.250795
InChI
InChI=1S/C25H34O3/c1-2-3-4-5-6-7-8-9-13-16-25(26)28-24-19-17-23(18-20-24)27-21-22-14-11-10-12-15-22/h10-12,14-15,17-20H,2-9,13,16,21H2,1H3
InChIKey
REQBVNBXTOTEPU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
14
H-bond acceptors
3
Molar refractivity
114.7
TPSA
35.53

LogP / Solubility

WLOGP
7.09
MLOGP
6.26
XLogP3
8.3
Consensus LogP
7.22
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-7.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.02

Drug-likeness / Medicinal Chemistry

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

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