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CAS 13574-81-7 Z-GLY-GLY-ONP molecular structure lightbox
CAS RN: 13574-81-7

Z-GLY-GLY-ONP

  • Product code: SSC-044333
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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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 13574-81-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

13574-81-7 / (4-nitrophenyl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate

Standard CAS: 13574-81-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13574-81-7
Multi CAS
No
Molecular Formula
C18H17N3O7
Molecular Weight
387.300000
Exact Mass
387.106650
SMILES
C1=CC=C(C=C1)COC(=O)NCC(=O)NCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H17N3O7/c22-16(10-20-18(24)27-12-13-4-2-1-3-5-13)19-11-17(23)28-15-8-6-14(7-9-15)21(25)26/h1-9H,10-12H2,(H,19,22)(H,20,24)
InChIKey
VJPZTTLCVFONEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
96.37
TPSA
136.87

LogP / Solubility

WLOGP
1.54
MLOGP
1.38
XLogP3
2.1
Consensus LogP
1.67
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P273, P391, and P501

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