CAS RN: 1092853-38-7
Acrylic acid 3-(4-hydroxy-phenoxy)propyl ester
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1092853-38-7
- Purity/Analytical Methods: >99.0%
1092853-38-7 / 3-(4-hydroxyphenoxy)propyl prop-2-enoate
3-(4-Hydroxyphenoxy)propyl acrylate | SCHEMBL11177318 | 3-(4-hydroxy-phenoxy)propyl acrylate
Basic Information
CAS
1092853-38-7
Multi CAS
No
Molecular Formula
C12H14O4
Molecular Weight
222.240000
Exact Mass
222.089209
SMILES
C=CC(=O)OCCCOC1=CC=C(C=C1)O
InChI
InChI=1S/C12H14O4/c1-2-12(14)16-9-3-8-15-11-6-4-10(13)5-7-11/h2,4-7,13H,1,3,8-9H2
InChIKey
LDQRPWJIHDBXFV-UHFFFAOYSA-N
Synonyms
3-(4-Hydroxyphenoxy)propyl acrylate
SCHEMBL11177318
3-(4-hydroxy-phenoxy)propyl acrylate
3-(4-Hydroxyphenoxy)propyl 2-propenoate
DB-393827
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.37
TPSA
55.76
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
2.4
Consensus LogP
1.99
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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