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CAS 102013-72-9 3,6,9,12,15,18,21,24,27-Nonaoxaoctacosanoic acid molecular structure lightbox
CAS RN: 102013-72-9

3,6,9,12,15,18,21,24,27-Nonaoxaoctacosanoic acid

  • Product code: SSC-003240
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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: 0.1g, 0.25g, 1g, 5g
  • 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 102013-72-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

102013-72-9 / 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

2,5,8,11,14,17,20,23,26-NONAOXAOCTACOSAN-28-OIC ACID | DTXSID40694785 | RefChem:1060010

Standard CAS: 102013-72-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102013-72-9
Multi CAS
No
Molecular Formula
C19H38O11
Molecular Weight
442.500000
Exact Mass
442.241412
SMILES
COCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O
InChI
InChI=1S/C19H38O11/c1-22-2-3-23-4-5-24-6-7-25-8-9-26-10-11-27-12-13-28-14-15-29-16-17-30-18-19(20)21/h2-18H2,1H3,(H,20,21)
InChIKey
AOKQPSPNBHUGLR-UHFFFAOYSA-N
Synonyms
2,5,8,11,14,17,20,23,26-NONAOXAOCTACOSAN-28-OIC ACID DTXSID40694785 RefChem:1060010 DTXCID80645534 m-PEG8-CH2COOH

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.95
Rotatable bonds
26
H-bond acceptors
10
H-bond donors
1
Molar refractivity
106.06
TPSA
120.37

LogP / Solubility

WLOGP
-0.15
MLOGP
-0.1
XLogP3
-1.5
Consensus LogP
-0.58
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-5.53

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

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