CAS RN: 1413945-87-5
2-(DiMethylaMino)acetaldehyde sulfite
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-051708
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: 5g, 10g, 25g
- Available purity: ＞97%
- 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.
1413945-87-5 / 2-(dimethylamino)acetaldehyde;sulfurous acid
Basic Information
CAS
1413945-87-5
Multi CAS
No
Molecular Formula
C4H11NO4S
Molecular Weight
169.200000
Exact Mass
169.040879
SMILES
CN(C)CC=O.OS(=O)O
InChI
InChI=1S/C4H9NO.H2O3S/c1-5(2)3-4-6;1-4(2)3/h4H,3H2,1-2H3;(H2,1,2,3)
InChIKey
XALXJVVARIGVBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
38.02
TPSA
77.84
LogP / Solubility
WLOGP
-0.57
MLOGP
-0.51
XLogP3
-0.57
Consensus LogP
-0.55
Log S (ESOL)
-0.4
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.53
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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