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CAS 135447-09-5 N,N-Di-n-octyl-3-oxapentanedioic Acid Monoamide molecular structure lightbox
CAS RN: 135447-09-5

N,N-Di-n-octyl-3-oxapentanedioic Acid Monoamide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250421 1g In stock Shanghai Inquiry
  • Product code: SSC-043780
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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: ≥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 135447-09-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

135447-09-5 / 2-[2-(dioctylamino)-2-oxoethoxy]acetic acid

Standard CAS: 135447-09-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
135447-09-5
Multi CAS
No
Molecular Formula
C20H39NO4
Molecular Weight
357.500000
Exact Mass
357.287909
SMILES
CCCCCCCCN(CCCCCCCC)C(=O)COCC(=O)O
InChI
InChI=1S/C20H39NO4/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)19(22)17-25-18-20(23)24/h3-18H2,1-2H3,(H,23,24)
InChIKey
KOHUSHSNNOEPFN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.9
Rotatable bonds
18
H-bond acceptors
3
H-bond donors
1
Molar refractivity
101.79
TPSA
66.84

LogP / Solubility

WLOGP
4.64
MLOGP
4.1
XLogP3
6
Consensus LogP
4.91
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.99
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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