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CAS 1011-26-3 2-Bromo-1-(4-chlorophenyl)butan-1-one molecular structure lightbox
CAS RN: 1011-26-3

2-Bromo-1-(4-chlorophenyl)butan-1-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260621 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: LINB893861
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1011-26-3 / 2-bromo-4-chloro-1-phenylbutan-1-one

2-bromo-4-chloro-1-phenylbutan-1-one | DTXSID40603837 | RefChem:257176

Standard CAS: 1011-26-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1011-26-3
Multi CAS
Yes
Molecular Formula
C10H10BrClO
Molecular Weight
261.540000
Exact Mass
259.960360
SMILES
C1=CC=C(C=C1)C(=O)C(CCCl)Br
InChI
InChI=1S/C10H10BrClO/c1-2-9(11)10(13)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3
InChIKey
BYOSXLUJIZHWMJ-UHFFFAOYSA-N
Synonyms
2-bromo-4-chloro-1-phenylbutan-1-one DTXSID40603837 RefChem:257176 DTXCID60554594 SCHEMBL9768627

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
58.82
TPSA
17.07

LogP / Solubility

WLOGP
3.26
MLOGP
2.88
XLogP3
3.4
Consensus LogP
3.18
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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)
-2

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
2

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