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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
68262-71-5 / 5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
Basic Information
CAS
68262-71-5
Multi CAS
Yes
Molecular Formula
C20H32N4O6S
Molecular Weight
456.600000
Exact Mass
456.204256
InChI
InChI=1S/C20H32N4O6S/c1-12-10-13(2)16(14(3)11-12)31(28,29)24-18(21)22-9-7-8-15(17(25)26)23-19(27)30-20(4,5)6/h10-11,15H,7-9H2,1-6H3,(H,23,27)(H,25,26)(H3,21,22,24)/t15-/m0/s1
InChIKey
QXWQVNSGMVITAR-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
4
Molar refractivity
117.49
TPSA
160.18
LogP / Solubility
WLOGP
1.96
MLOGP
1.76
XLogP3
2.3
Consensus LogP
2.01
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
![CAS 68278-51-3 8-bromo-1,4-dioxaspiro[4.5]decane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/68278-51-3.gif)
