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CAS 1132-05-4 3′-ALLYL-4′-HYDROXYACETOPHENONE molecular structure lightbox
CAS RN: 1132-05-4

3′-ALLYL-4′-HYDROXYACETOPHENONE

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2 package records2 with current stock2 grade groups
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  • Product code: starshine_CAS1132-05-4
  • Purity/Analytical Methods: >99.0%
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1132-05-4 / 1-(4-hydroxy-3-prop-2-enylphenyl)ethanone

3'-Allyl-4'-hydroxyacetophenone | Acetophenone, 3'-allyl-4'-hydroxy- | 3-Allyl-4-hydroxy-acetophenon

Standard CAS: 1132-05-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1132-05-4
Multi CAS
Yes
Molecular Formula
C11H12O2
Molecular Weight
176.210000
Exact Mass
176.083730
SMILES
CC(=O)C1=CC(=C(C=C1)O)CC=C
InChI
InChI=1S/C11H12O2/c1-3-4-10-7-9(8(2)12)5-6-11(10)13/h3,5-7,13H,1,4H2,2H3
InChIKey
XVTCWUFLNLZPEJ-UHFFFAOYSA-N
Synonyms
3'-Allyl-4'-hydroxyacetophenone Acetophenone, 3'-allyl-4'-hydroxy- 3-Allyl-4-hydroxy-acetophenon 3-Allyl-4-hydroxy-acetophenone DTXSID60293476

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.01
TPSA
37.3

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317

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