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 | Shanghai | Inquiry |
33986-15-1 / bis(2-(methylamino)acetonitrile);sulfuric acid
Basic Information
CAS
33986-15-1
Multi CAS
Yes
Molecular Formula
C6H14N4O4S
Molecular Weight
238.270000
Exact Mass
238.073576
InChI
InChI=1S/2C3H6N2.H2O4S/c2*1-5-3-2-4;1-5(2,3)4/h2*5H,3H2,1H3;(H2,1,2,3,4)
InChIKey
PQNBDTVZBSWINX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
53.26
TPSA
146.24
LogP / Solubility
WLOGP
-1.19
MLOGP
-1.05
XLogP3
-1.19
Consensus LogP
-1.14
Log S (ESOL)
-0.43
Class (ESOL)
Very soluble
Log S (Ali)
-0.65
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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