[email protected]
CAS 133736-31-9 Glycine, N-2-hydroxy-3-(2-methyl-1-oxo-2-propenyl)oxypropyl-N-(4-methylphenyl)-, monosodium salt molecular structure lightbox
CAS RN: 133736-31-9

Glycine, N-2-hydroxy-3-(2-methyl-1-oxo-2-propenyl)oxypropyl-N-(4-methylphenyl)-, monosodium salt

  • Product code: SSC-040661
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: 5g
  • 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 133736-31-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

133736-31-9 / Glycine, N-2-hydroxy-3-(2-methyl-1-oxo-2-propenyl)oxypropyl-N-(4-methylphenyl)-, monosodium salt

Standard CAS: 133736-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133736-31-9
Multi CAS
No
Molecular Formula
C16H21NNaO5
Molecular Weight
330.330000
Exact Mass
330.131742
SMILES
CC1=CC=C(C=C1)N(CC(COC(=O)C(=C)C)O)CC(=O)O.[Na]
InChI
InChI=1S/C16H21NO5.Na/c1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h4-7,14,18H,1,8-10H2,2-3H3,(H,19,20);
InChIKey
PKGRYPLFPDEELH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
88.56
TPSA
87.07

LogP / Solubility

WLOGP
0.99
MLOGP
0.88
XLogP3
0.99
Consensus LogP
0.95
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly 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)
-4.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us