[email protected]
CAS 194995-47-6 Propanoic acid, 2-Methyl-, 1-[[(4-nitrophenoxy)carbonyl]oxy]ethyl ester molecular structure lightbox
CAS RN: 194995-47-6

Propanoic acid, 2-Methyl-, 1-[[(4-nitrophenoxy)carbonyl]oxy]ethyl ester

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260423 100mg In stock Inquiry
Batchno.20250204 1g In stock Inquiry
Batchno.20251226 250mg In stock Inquiry
  • Product code: SSC-091959
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 194995-47-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

194995-47-6 / 1-(4-nitrophenoxy)carbonyloxyethyl 2-methylpropanoate

Standard CAS: 194995-47-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194995-47-6
Multi CAS
No
Molecular Formula
C13H15NO7
Molecular Weight
297.260000
Exact Mass
297.084852
SMILES
CC(C)C(=O)OC(C)OC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H15NO7/c1-8(2)12(15)19-9(3)20-13(16)21-11-6-4-10(5-7-11)14(17)18/h4-9H,1-3H3
InChIKey
BYKGARIWNYRANY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
70.6
TPSA
104.97

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
3.4
Consensus LogP
2.8
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us