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CAS 115522-15-1 2-Propenoic acid, 2-methyl-, 3,5-dihydroxytricyclo[3.3.1.13,7]dec-1-yl este molecular structure lightbox
CAS RN: 115522-15-1

2-Propenoic acid, 2-methyl-, 3,5-dihydroxytricyclo[3.3.1.13,7]dec-1-yl este

  • Product code: SSC-015288
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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
  • Available purity: ≥98%
  • Inventory rows with stock: 3
  • 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 115522-15-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 2 In Stock Shanghai Inquiry
0.25g ≥98% 2 In Stock Hong Kong Inquiry
1g ≥98% 2 In Stock Shanghai Inquiry

115522-15-1 / (3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate

3,5-dihydroxy-1-adamantyl methacrylate | 3,5-Dihydroxyadamantan-1-yl Methacrylate | SCHEMBL74718

Standard CAS: 115522-15-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115522-15-1
Multi CAS
Yes
Molecular Formula
C14H20O4
Molecular Weight
252.310000
Exact Mass
252.136159
SMILES
CC(=C)C(=O)OC12CC3CC(C1)(CC(C3)(C2)O)O
InChI
InChI=1S/C14H20O4/c1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14/h10,16-17H,1,3-8H2,2H3
InChIKey
HFLCKUMNXPOLSN-UHFFFAOYSA-N
Synonyms
3,5-dihydroxy-1-adamantyl methacrylate 3,5-Dihydroxyadamantan-1-yl Methacrylate SCHEMBL74718 HFLCKUMNXPOLSN-UHFFFAOYSA-N DTXSID001360055

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.79
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.73
TPSA
66.76

LogP / Solubility

WLOGP
1.3
MLOGP
1.15
XLogP3
1.1
Consensus LogP
1.18
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
7

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