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CAS 885121-98-2 2-[1-DIMETHYLAMINO-METH-(E)-YLIDENE]-3-OXO-BUTYRONITRILE molecular structure lightbox
CAS RN: 885121-98-2

2-[1-DIMETHYLAMINO-METH-(E)-YLIDENE]-3-OXO-BUTYRONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS885121-98-2
  • Purity/Analytical Methods: >99.0%
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885121-98-2 / (2E)-2-(dimethylaminomethylidene)-3-oxobutanenitrile

Standard CAS: 885121-98-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
885121-98-2
Multi CAS
Yes
Molecular Formula
C7H10N2O
Molecular Weight
138.170000
Exact Mass
138.079313
InChI
InChI=1S/C7H10N2O/c1-6(10)7(4-8)5-9(2)3/h5H,1-3H3/b7-5+
InChIKey
XLEZLQVGCSBJJE-FNORWQNLSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
38.06
TPSA
44.1

LogP / Solubility

WLOGP
0.54
MLOGP
0.47
XLogP3
0.2
Consensus LogP
0.4
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.18

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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