[email protected]
CAS 21483-46-5 3-METHYL-PHTHALIC ACID DIMETHYL ESTER molecular structure lightbox
CAS RN: 21483-46-5

3-METHYL-PHTHALIC ACID DIMETHYL ESTER

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250122 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21483-46-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

21483-46-5 / dimethyl 3-methylbenzene-1,2-dicarboxylate

Standard CAS: 21483-46-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21483-46-5
Multi CAS
No
Molecular Formula
C11H12O4
Molecular Weight
208.210000
Exact Mass
208.073559
SMILES
CC1=C(C(=CC=C1)C(=O)OC)C(=O)OC
InChI
InChI=1S/C11H12O4/c1-7-5-4-6-8(10(12)14-2)9(7)11(13)15-3/h4-6H,1-3H3
InChIKey
CSYOORDPNRFQTI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
53.86
TPSA
52.6

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
2
Consensus LogP
1.65
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.88

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us