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CAS 1375475-53-8 DOTAGA-Anhydride molecular structure lightbox
CAS RN: 1375475-53-8

DOTAGA-Anhydride

  • Product code: SSC-047289
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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: 0.25g
  • 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 1375475-53-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1375475-53-8 / 2-[4,10-bis(carboxymethyl)-7-(2,6-dioxooxan-3-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Standard CAS: 1375475-53-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1375475-53-8
Multi CAS
No
Molecular Formula
C19H30N4O9
Molecular Weight
458.500000
Exact Mass
458.201279
SMILES
C1CC(=O)OC(=O)C1N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C19H30N4O9/c24-15(25)11-20-3-5-21(12-16(26)27)7-9-23(14-1-2-18(30)32-19(14)31)10-8-22(6-4-20)13-17(28)29/h14H,1-13H2,(H,24,25)(H,26,27)(H,28,29)
InChIKey
BYBCIVKIWIFVFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.74
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
3
Molar refractivity
107.92
TPSA
168.23

LogP / Solubility

WLOGP
-2.31
MLOGP
-2
XLogP3
-8.1
Consensus LogP
-4.14
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-7.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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