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CAS 1260849-11-3 Ethyl 2-bromo-5-fluorobenzimidate molecular structure lightbox
CAS RN: 1260849-11-3

Ethyl 2-bromo-5-fluorobenzimidate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260104 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: LINE888621
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1260849-11-3 / ethyl 2-bromo-5-fluorobenzenecarboximidate

Standard CAS: 1260849-11-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260849-11-3
Multi CAS
No
Molecular Formula
C9H9BrFNO
Molecular Weight
246.080000
Exact Mass
244.985150
SMILES
CCOC(=N)C1=C(C=CC(=C1)F)Br
InChI
InChI=1S/C9H9BrFNO/c1-2-13-9(12)7-5-6(11)3-4-8(7)10/h3-5,12H,2H2,1H3
InChIKey
GYQXSPAECTUWLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.55
TPSA
33.08

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
3
Consensus LogP
2.85
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

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

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