[email protected]
CAS 104750-61-0 3-O-TOLYL-PROPIONIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 104750-61-0

3-O-TOLYL-PROPIONIC ACID ETHYL 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.20260627 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS104750-61-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

104750-61-0 / ethyl 3-(2-methylphenyl)propanoate

Ethyl 3-(o-tolyl)propanoate | 3-O-TOLYL-PROPIONIC ACID ETHYL ESTER | ethyl 3-(2-methylphenyl)propanoate

Standard CAS: 104750-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104750-61-0
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
CCOC(=O)CCC1=CC=CC=C1C
InChI
InChI=1S/C12H16O2/c1-3-14-12(13)9-8-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
InChIKey
UPWUNVDPYBAGNH-UHFFFAOYSA-N
Synonyms
Ethyl 3-(o-tolyl)propanoate 3-O-TOLYL-PROPIONIC ACID ETHYL ESTER ethyl 3-(2-methylphenyl)propanoate MFCD07772954 Ethyl3-(o-tolyl)propanoate

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
56.13
TPSA
26.3

LogP / Solubility

WLOGP
2.49
MLOGP
2.19
XLogP3
3.1
Consensus LogP
2.59
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly 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)
-2.12

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us