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CAS 1181267-31-1 ethyl 2-(4-(2-hydroxyethyl)phenyl)-2-Methylpropanoate molecular structure lightbox
CAS RN: 1181267-31-1

ethyl 2-(4-(2-hydroxyethyl)phenyl)-2-Methylpropanoate

  • Product code: SSC-017926
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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 1181267-31-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1181267-31-1 / ethyl 2-[4-(2-hydroxyethyl)phenyl]-2-methylpropanoate

ethyl 2-[4-(2-hydroxyethyl)phenyl]-2-methylpropanoate | Ethyl 2-(4-(2-hydroxyethyl)phenyl)-2-methylpropanoate | 2-methyl-2-(4-(2-hydroxyethyl)phenyl)propionic acid ethyl ester

Standard CAS: 1181267-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1181267-31-1
Multi CAS
No
Molecular Formula
C14H20O3
Molecular Weight
236.310000
Exact Mass
236.141245
SMILES
CCOC(=O)C(C)(C)C1=CC=C(C=C1)CCO
InChI
InChI=1S/C14H20O3/c1-4-17-13(16)14(2,3)12-7-5-11(6-8-12)9-10-15/h5-8,15H,4,9-10H2,1-3H3
InChIKey
HJZOZYOHCGJDPJ-UHFFFAOYSA-N
Synonyms
ethyl 2-[4-(2-hydroxyethyl)phenyl]-2-methylpropanoate Ethyl 2-(4-(2-hydroxyethyl)phenyl)-2-methylpropanoate 2-methyl-2-(4-(2-hydroxyethyl)phenyl)propionic acid ethyl ester SCHEMBL992232 HJZOZYOHCGJDPJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.89
TPSA
46.53

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
2.6
Consensus LogP
2.16
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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