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CAS 1071466-61-9 Phenyl ester epoxy curative hybrid of bisphenol A molecular structure lightbox
CAS RN: 1071466-61-9

Phenyl ester epoxy curative hybrid of bisphenol A

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  • Product code: starshine_CAS1071466-61-9
  • Purity/Analytical Methods: >99.0%
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1071466-61-9 / [4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate

Phenol, 4,4'-(1-methylethylidene)bis(2-(2-propen-1-yl)-, 1,1'-diacetate | DTXSID30889264 | PHENOL, 4,4'-(1-METHYLETHYLIDENE)BIS[2-(2-PROPEN-1-YL)-, 1,1'-DIACETATE

Standard CAS: 1071466-61-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1071466-61-9
Multi CAS
Yes
Molecular Formula
C25H28O4
Molecular Weight
392.500000
Exact Mass
392.198759
SMILES
CC(=O)OC1=C(C=C(C=C1)C(C)(C)C2=CC(=C(C=C2)OC(=O)C)CC=C)CC=C
InChI
InChI=1S/C25H28O4/c1-7-9-19-15-21(11-13-23(19)28-17(3)26)25(5,6)22-12-14-24(29-18(4)27)20(16-22)10-8-2/h7-8,11-16H,1-2,9-10H2,3-6H3
InChIKey
GJTZQXNRNNDGRG-UHFFFAOYSA-N
Synonyms
Phenol, 4,4'-(1-methylethylidene)bis(2-(2-propen-1-yl)-, 1,1'-diacetate DTXSID30889264 PHENOL, 4,4'-(1-METHYLETHYLIDENE)BIS[2-(2-PROPEN-1-YL)-, 1,1'-DIACETATE RefChem:172784 DTXCID201028528

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
115.43
TPSA
52.6

LogP / Solubility

WLOGP
5.32
MLOGP
4.7
XLogP3
6.4
Consensus LogP
5.47
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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