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CAS 249289-10-9 N-(1-Hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl)acetamide molecular structure lightbox
CAS RN: 249289-10-9

N-(1-Hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl)acetamide

  • Product code: SSC-120225
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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 249289-10-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

249289-10-9 / N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide

Standard CAS: 249289-10-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
249289-10-9
Multi CAS
No
Molecular Formula
C21H35NO3
Molecular Weight
349.500000
Exact Mass
349.261694
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)NC(=O)C
InChI
InChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(16-23,17-24)22-18(2)25/h10-13,23-24H,3-9,14-17H2,1-2H3,(H,22,25)
InChIKey
XDKYDMHKJNIXAT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
3
Molar refractivity
102.56
TPSA
69.56

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
4.4
Consensus LogP
3.59
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

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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