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CAS 192635-89-5 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, tris(1,1-diMethylethyl) phenylMethyl ester molecular structure lightbox
CAS RN: 192635-89-5

1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, tris(1,1-diMethylethyl) phenylMethyl ester

  • Product code: SSC-090104
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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 192635-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

192635-89-5 / benzyl 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

Standard CAS: 192635-89-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
192635-89-5
Multi CAS
No
Molecular Formula
C35H58N4O8
Molecular Weight
662.900000
Exact Mass
662.425465
SMILES
CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C35H58N4O8/c1-33(2,3)45-30(41)24-37-17-15-36(23-29(40)44-27-28-13-11-10-12-14-28)16-18-38(25-31(42)46-34(4,5)6)20-22-39(21-19-37)26-32(43)47-35(7,8)9/h10-14H,15-27H2,1-9H3
InChIKey
UIDMVSSGEIYXFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
10
H-bond acceptors
12
Molar refractivity
179.53
TPSA
118.16

LogP / Solubility

WLOGP
2.98
MLOGP
2.67
XLogP3
4.3
Consensus LogP
3.32
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.65

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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