[email protected]
CAS 106918-32-5 methyl 4-(2-oxoethyl)benzoate molecular structure lightbox
CAS RN: 106918-32-5

methyl 4-(2-oxoethyl)benzoate

  • Product code: SSC-008420
GET A QUOTE
Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 106918-32-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry

106918-32-5 / methyl 4-(2-oxoethyl)benzoate

METHYL 4-(2-OXOETHYL)BENZOATE | DTXSID40551127 | RefChem:355351

Standard CAS: 106918-32-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106918-32-5
Multi CAS
No
Molecular Formula
C10H10O3
Molecular Weight
178.180000
Exact Mass
178.062994
SMILES
COC(=O)C1=CC=C(C=C1)CC=O
InChI
InChI=1S/C10H10O3/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5,7H,6H2,1H3
InChIKey
HKTGGDULWDLYKQ-UHFFFAOYSA-N
Synonyms
METHYL 4-(2-OXOETHYL)BENZOATE DTXSID40551127 RefChem:355351 DTXCID50501911 MFCD11846871

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.55
TPSA
43.37

LogP / Solubility

WLOGP
1.21
MLOGP
1.07
XLogP3
1.7
Consensus LogP
1.33
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-2.94

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

Customers Also Viewed

Get In Touch

Contact Us