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CAS 847488-62-4 Benzenepropanoicacid,3,5-bis(1,1-diMethyl-ethyl)-44hydroxy-C7-C9branchedalkylesters molecular structure lightbox
CAS RN: 847488-62-4

Benzenepropanoicacid,3,5-bis(1,1-diMethyl-ethyl)-44hydroxy-C7-C9branchedalkylesters

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250812 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS847488-62-4
  • Purity/Analytical Methods: >99.0%
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847488-62-4 / 11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

Standard CAS: 847488-62-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
847488-62-4
Multi CAS
Yes
Molecular Formula
C30H52O3
Molecular Weight
460.700000
Exact Mass
460.391646
InChI
InChI=1S/C30H52O3/c1-23(2)17-15-13-11-9-10-12-14-16-20-33-27(31)19-18-24-21-25(29(3,4)5)28(32)26(22-24)30(6,7)8/h21-23,32H,9-20H2,1-8H3
InChIKey
OLGBEZPVDGIRFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
141.18
TPSA
46.53

LogP / Solubility

WLOGP
8.63
MLOGP
7.63
XLogP3
10.8
Consensus LogP
9.02
Log S (ESOL)
-7.34
Class (ESOL)
Insoluble
Log S (Ali)
-9.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.6

Drug-likeness / Medicinal Chemistry

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

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