![CAS 865470-67-3 (4,7-BIS-CARBOXYMETHYL-10-[(2-MERCAPTO-ETHYLCARBAMOYL)-METHYL]-1,4,7,10TETRAAZA-CYCLODODEC-1-YL)-ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/865470-67-3.gif)
CAS RN: 865470-67-3
(4,7-BIS-CARBOXYMETHYL-10-[(2-MERCAPTO-ETHYLCARBAMOYL)-METHYL]-1,4,7,10TETRAAZA-CYCLODODEC-1-YL)-ACETIC ACID
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-195714
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 | Shanghai | Inquiry |
865470-67-3 / 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Basic Information
CAS
865470-67-3
Multi CAS
No
Molecular Formula
C18H33N5O7S
Molecular Weight
463.600000
Exact Mass
463.210070
InChI
InChI=1S/C18H33N5O7S/c24-15(19-1-10-31)11-20-2-4-21(12-16(25)26)6-8-23(14-18(29)30)9-7-22(5-3-20)13-17(27)28/h31H,1-14H2,(H,19,24)(H,25,26)(H,27,28)(H,29,30)
InChIKey
QWZAFKACIMRLPV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.78
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
5
Molar refractivity
115.53
TPSA
153.96
LogP / Solubility
WLOGP
-2.49
MLOGP
-2.16
XLogP3
-8.3
Consensus LogP
-4.32
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-7.32
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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![CAS 865488-44-4 Chloro(Mesitylene)[(1S,2S)-(+)-2-aMino-1,2-diphenylethyl(MethylsulfonylaMido)]rutheniuM(II) RuCl(Mesitylene)[(S,S)-MsDpen] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/865488-44-4.gif)