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CAS 2420-35-1 METHYL 2-HYDROXYOCTADECANOATE molecular structure lightbox
CAS RN: 2420-35-1

METHYL 2-HYDROXYOCTADECANOATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260309 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2420-35-1
  • Purity/Analytical Methods: >99.0%
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2420-35-1 / methyl 12-hydroxyoctadecanoate

Standard CAS: 2420-35-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2420-35-1
Multi CAS
No
Molecular Formula
C19H38O3
Molecular Weight
314.500000
Exact Mass
314.282095
SMILES
CCCCCCC(CCCCCCCCCCC(=O)OC)O
InChI
InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3
InChIKey
RVWOWEQKPMPWMQ-UHFFFAOYSA-N

Physical Properties

Melting Point
48 °C
Physical Description
Other Solid; Pellets or Large Crystals, Liquid White solid; [Hawley] White waxy solid in the form of short flat rods
Appearance
WHITE, WAXY SOLID IN FORM OF SHORT FLAT RODS
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.95
Rotatable bonds
16
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.95
TPSA
46.53

LogP / Solubility

WLOGP
5.39
MLOGP
4.76
XLogP3
6.6
Consensus LogP
5.58
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.1
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)
-0.81

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

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