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CAS 4669-04-9 Pentadecanophenone molecular structure lightbox
CAS RN: 4669-04-9

Pentadecanophenone

  • Product code: SSC-153943
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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: 5g
  • 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 4669-04-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

4669-04-9 / 1-phenylpentadecan-1-one

Standard CAS: 4669-04-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4669-04-9
Multi CAS
Yes
Molecular Formula
C21H34O
Molecular Weight
302.500000
Exact Mass
302.260966
InChI
InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22)20-17-14-13-15-18-20/h13-15,17-18H,2-12,16,19H2,1H3
InChIKey
SDNCECLJQYEDRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
14
H-bond acceptors
1
Molar refractivity
96.47
TPSA
17.07

LogP / Solubility

WLOGP
6.96
MLOGP
6.14
XLogP3
8.4
Consensus LogP
7.17
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.38

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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