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CAS 2391-05-1 THREO-9,10-DIHYDROXYSTEARIC ACID molecular structure lightbox
CAS RN: 2391-05-1

THREO-9,10-DIHYDROXYSTEARIC ACID

  • Product code: SSC-116822
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2391-05-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Hong Kong Inquiry
1g >95% 2 In Stock Hong Kong Inquiry
5g >95% 2 In Stock Beijing Inquiry
10g >95% 2 In Stock Beijing Inquiry

2391-05-1 / 9,10-dihydroxyoctadecanoic acid

Standard CAS: 2391-05-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2391-05-1
Multi CAS
No
Molecular Formula
C18H36O4
Molecular Weight
316.500000
Exact Mass
316.261360
SMILES
CCCCCCCCC(C(CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)
InChIKey
VACHUYIREGFMSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.94
Rotatable bonds
16
H-bond acceptors
3
H-bond donors
3
Molar refractivity
89.96
TPSA
77.76

LogP / Solubility

WLOGP
4.27
MLOGP
3.78
XLogP3
5.1
Consensus LogP
4.38
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.18
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)
-1.62

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
3.5

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