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CAS 1205-74-9 4-Bromo-3-oxo-N-phenylbutanamide molecular structure lightbox
CAS RN: 1205-74-9

4-Bromo-3-oxo-N-phenylbutanamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260203 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1205-74-9
  • Purity/Analytical Methods: >99.0%
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1205-74-9 / 4-bromo-3-oxo-N-phenylbutanamide

4-bromo-3-oxo-n-phenylbutanamide | REBAMIPIDE IMPURITY 28 | Acetoacetanilide, 4-bromo-

Standard CAS: 1205-74-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1205-74-9
Multi CAS
Yes
Molecular Formula
C10H10BrNO2
Molecular Weight
256.100000
Exact Mass
254.989490
SMILES
C1=CC=C(C=C1)NC(=O)CC(=O)CBr
InChI
InChI=1S/C10H10BrNO2/c11-7-9(13)6-10(14)12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)
InChIKey
RJTROOIXLNVHNB-UHFFFAOYSA-N
Synonyms
4-bromo-3-oxo-n-phenylbutanamide REBAMIPIDE IMPURITY 28 Acetoacetanilide, 4-bromo- Butanamide,4-bromo-3-oxo-N-phenyl- 4-bromoacetoacetanilide

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.49
TPSA
46.17

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
2.3
Consensus LogP
2.01
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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