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CAS 474424-15-2 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, Mono(4-nitrophenyl) ester molecular structure lightbox
CAS RN: 474424-15-2

1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, Mono(4-nitrophenyl) ester

  • Product code: SSC-154368
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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: 0.1g
  • 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 474424-15-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

474424-15-2 / 2-[4,10-bis(carboxymethyl)-7-[2-(4-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Standard CAS: 474424-15-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
474424-15-2
Multi CAS
No
Molecular Formula
C22H31N5O10
Molecular Weight
525.500000
Exact Mass
525.207092
InChI
InChI=1S/C22H31N5O10/c28-19(29)13-23-5-7-24(14-20(30)31)9-11-26(12-10-25(8-6-23)15-21(32)33)16-22(34)37-18-3-1-17(2-4-18)27(35)36/h1-4H,5-16H2,(H,28,29)(H,30,31)(H,32,33)
InChIKey
JGXSCONDUFFXIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
3
Molar refractivity
127.4
TPSA
194.3

LogP / Solubility

WLOGP
-1.02
MLOGP
-0.86
XLogP3
-6.6
Consensus LogP
-2.83
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.65

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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