CAS RN: 1871-90-5
N,N-bis(2-hydroxyethyl)butanediamide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251226 | 200mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINN926693
1871-90-5 / N,N'-bis(2-hydroxyethyl)butanediamide
Basic Information
CAS
1871-90-5
Multi CAS
No
Molecular Formula
C8H16N2O4
Molecular Weight
204.220000
Exact Mass
204.111007
SMILES
C(CC(=O)NCCO)C(=O)NCCO
InChI
InChI=1S/C8H16N2O4/c11-5-3-9-7(13)1-2-8(14)10-4-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14)
InChIKey
PDECHAVKIJHTRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
49.43
TPSA
98.66
LogP / Solubility
WLOGP
-2.02
MLOGP
-1.77
XLogP3
-2.6
Consensus LogP
-2.13
Log S (ESOL)
0.63
Class (ESOL)
Highly soluble
Log S (Ali)
0.22
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.15
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)
-5.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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