CAS RN: 116052-88-1
p-NO2-Bn-DOTA(B-199)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260208 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS116052-88-1
- Purity/Analytical Methods: >99.0%
116052-88-1 / 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
(S)-2-(4-nitrobenzyl)-DOTA | p-NO2-Bn-DOTA | CHEBI:42034
Basic Information
CAS
116052-88-1
Multi CAS
No
Molecular Formula
C23H33N5O10
Molecular Weight
539.500000
Exact Mass
539.222742
SMILES
C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O
InChI
InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1
InChIKey
SQWOBSHRAUJBNP-IBGZPJMESA-N
Synonyms
(S)-2-(4-nitrobenzyl)-DOTA
p-NO2-Bn-DOTA
CHEBI:42034
(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE
2-[(6S)-4,7,10-tris(carboxymethyl)-6-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
4
Molar refractivity
132.02
TPSA
205.3
LogP / Solubility
WLOGP
-0.93
MLOGP
-0.78
XLogP3
-8.7
Consensus LogP
-3.47
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-6.67
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
6
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