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CAS 35756-54-8 MONOPHENYL MALONATE molecular structure lightbox
CAS RN: 35756-54-8

MONOPHENYL MALONATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260310 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS35756-54-8
  • Purity/Analytical Methods: >99.0%
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35756-54-8 / 3-oxo-3-phenoxypropanoic acid

Standard CAS: 35756-54-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35756-54-8
Multi CAS
Yes
Molecular Formula
C9H8O4
Molecular Weight
180.160000
Exact Mass
180.042259
InChI
InChI=1S/C9H8O4/c10-8(11)6-9(12)13-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey
FQCRIFDLUQGBHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.33
TPSA
63.6

LogP / Solubility

WLOGP
1.07
MLOGP
0.94
XLogP3
1.6
Consensus LogP
1.2
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately 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)
-3.06

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

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