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CAS 6005-99-8 Tridecanophenone molecular structure lightbox
CAS RN: 6005-99-8

Tridecanophenone

  • Product code: SSC-168634
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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: 10g
  • 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 6005-99-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry

6005-99-8 / 1-phenyltridecan-1-one

Standard CAS: 6005-99-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6005-99-8
Multi CAS
Yes
Molecular Formula
C19H30O
Molecular Weight
274.400000
Exact Mass
274.229666
InChI
InChI=1S/C19H30O/c1-2-3-4-5-6-7-8-9-10-14-17-19(20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKey
ZZNDQCACFUJAKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
12
H-bond acceptors
1
Molar refractivity
87.23
TPSA
17.07

LogP / Solubility

WLOGP
6.18
MLOGP
5.45
XLogP3
7.3
Consensus LogP
6.31
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.01

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
1.5

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