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CAS 6971-56-8 N-(2-acetyl-3-oxobut-1-en-1-yl)urea molecular structure lightbox
CAS RN: 6971-56-8

N-(2-acetyl-3-oxobut-1-en-1-yl)urea

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251103 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS6971-56-8
  • Purity/Analytical Methods: >99.0%
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6971-56-8 / (E)-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]urea

Standard CAS: 6971-56-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6971-56-8
Multi CAS
Yes
Molecular Formula
C7H10N2O3
Molecular Weight
170.170000
Exact Mass
170.069142
InChI
InChI=1S/C7H10N2O3/c1-4(10)6(5(2)11)3-9-7(8)12/h3,10H,1-2H3,(H2,8,12)/b6-4-,9-3+
InChIKey
IDNQXBDOAVQKKA-ALQLSLDWSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.09
TPSA
92.75

LogP / Solubility

WLOGP
0.56
MLOGP
0.49
XLogP3
-0.1
Consensus LogP
0.32
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.36

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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