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CAS 18451-85-9 Hexadecanedioic acid 1-methyl ester molecular structure lightbox
CAS RN: 18451-85-9

Hexadecanedioic acid 1-methyl ester

  • Product code: SSC-085307
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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: ＞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 18451-85-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

18451-85-9 / 16-methoxy-16-oxohexadecanoic acid

Standard CAS: 18451-85-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18451-85-9
Multi CAS
No
Molecular Formula
C17H32O4
Molecular Weight
300.400000
Exact Mass
300.230060
SMILES
COC(=O)CCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C17H32O4/c1-21-17(20)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h2-15H2,1H3,(H,18,19)
InChIKey
PPYYVFBDKRFTDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.88
Rotatable bonds
15
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.29
TPSA
63.6

LogP / Solubility

WLOGP
4.71
MLOGP
4.15
XLogP3
5.7
Consensus LogP
4.85
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.21

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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