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CAS 78196-53-9 4-Nitrobenzoylglycylglycine molecular structure lightbox
CAS RN: 78196-53-9

4-Nitrobenzoylglycylglycine

  • Product code: SSC-187671
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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 78196-53-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

78196-53-9 / 2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetic acid

Standard CAS: 78196-53-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78196-53-9
Multi CAS
No
Molecular Formula
C11H11N3O6
Molecular Weight
281.220000
Exact Mass
281.064785
InChI
InChI=1S/C11H11N3O6/c15-9(12-6-10(16)17)5-13-11(18)7-1-3-8(4-2-7)14(19)20/h1-4H,5-6H2,(H,12,15)(H,13,18)(H,16,17)
InChIKey
WQJHGFSTRONKLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
66.08
TPSA
138.64

LogP / Solubility

WLOGP
-0.47
MLOGP
-0.41
XLogP3
-1
Consensus LogP
-0.63
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-4.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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