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CAS 1402393-59-2 4-Aminobutyl-DOTA-tris(t-butyl ester) molecular structure lightbox
CAS RN: 1402393-59-2

4-Aminobutyl-DOTA-tris(t-butyl ester)

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7 package records7 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250102 100mg In stock Shanghai Inquiry
Batchno.20250111 100mg In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20250222 1g In stock Shanghai Inquiry
Batchno.20251205 250mg In stock Shanghai Inquiry
Batchno.20250920 25mg In stock Shanghai, Shandong Inquiry
Batchno.20260210 25mg In stock Shanghai Inquiry
Batchno.20250713 50mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS1402393-59-2
  • Purity/Analytical Methods: >99.0%
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1402393-59-2 / tert-butyl 2-[4-[2-(4-aminobutylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

Standard CAS: 1402393-59-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1402393-59-2
Multi CAS
No
Molecular Formula
C32H62N6O7
Molecular Weight
642.900000
Exact Mass
642.467998
SMILES
CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCCCN
InChI
InChI=1S/C32H62N6O7/c1-30(2,3)43-27(40)23-36-16-14-35(22-26(39)34-13-11-10-12-33)15-17-37(24-28(41)44-31(4,5)6)19-21-38(20-18-36)25-29(42)45-32(7,8)9/h10-25,33H2,1-9H3,(H,34,39)
InChIKey
KXBDGFHJRVQRSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Fraction Csp3
0.88
Rotatable bonds
12
H-bond acceptors
12
H-bond donors
2
Molar refractivity
174.59
TPSA
146.98

LogP / Solubility

WLOGP
1.09
MLOGP
1.01
XLogP3
2
Consensus LogP
1.37
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.87

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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