CAS RN: 1295584-83-6
Maleimido-mono-amide-NOTA
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-036518
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ＞95% | 0 Out of Stock | Beijing | Inquiry |
1295584-83-6 / 2-[4-(carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
Basic Information
CAS
1295584-83-6
Multi CAS
No
Molecular Formula
C18H27N5O7
Molecular Weight
425.400000
Exact Mass
425.191048
SMILES
C1CN(CCN(CCN1CC(=O)NCCN2C(=O)C=CC2=O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C18H27N5O7/c24-14(19-3-4-23-15(25)1-2-16(23)26)11-20-5-7-21(12-17(27)28)9-10-22(8-6-20)13-18(29)30/h1-2H,3-13H2,(H,19,24)(H,27,28)(H,29,30)
InChIKey
JZFBXLDURQNNQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.61
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
3
Molar refractivity
103.46
TPSA
150.8
LogP / Solubility
WLOGP
-2.88
MLOGP
-2.51
XLogP3
-6.7
Consensus LogP
-4.03
Log S (ESOL)
-0.07
Class (ESOL)
Very soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.11
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)
-7.36
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
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