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CAS 2150-36-9 METHYL 3,5-DIACETOXYBENZOATE molecular structure lightbox
CAS RN: 2150-36-9

METHYL 3,5-DIACETOXYBENZOATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250125 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2150-36-9
  • Purity/Analytical Methods: >99.0%
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2150-36-9 / methyl 3,5-diacetyloxybenzoate

Standard CAS: 2150-36-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2150-36-9
Multi CAS
No
Molecular Formula
C12H12O6
Molecular Weight
252.220000
Exact Mass
252.063388
SMILES
CC(=O)OC1=CC(=CC(=C1)C(=O)OC)OC(=O)C
InChI
InChI=1S/C12H12O6/c1-7(13)17-10-4-9(12(15)16-3)5-11(6-10)18-8(2)14/h4-6H,1-3H3
InChIKey
XZEYNOHQYSXYEQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
60.4
TPSA
78.9

LogP / Solubility

WLOGP
1.32
MLOGP
1.17
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-3.32

Drug-likeness / Medicinal Chemistry

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

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