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CAS 131895-07-3 1-(4-bromophenyl)-3-methylbutan-1-one, 97%(HPLC) molecular structure lightbox
CAS RN: 131895-07-3

1-(4-bromophenyl)-3-methylbutan-1-one, 97%(HPLC)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250528 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINB926756
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131895-07-3 / 1-(4-bromophenyl)-3-methylbutan-1-one

Standard CAS: 131895-07-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131895-07-3
Multi CAS
No
Molecular Formula
C11H13BrO
Molecular Weight
241.120000
Exact Mass
240.014980
SMILES
CC(C)CC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C11H13BrO/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
InChIKey
XNZHSJUQYSQITA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
57.93
TPSA
17.07

LogP / Solubility

WLOGP
3.68
MLOGP
3.24
XLogP3
3.7
Consensus LogP
3.54
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly 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)
-1.58

Drug-likeness / Medicinal Chemistry

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

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