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CAS 1100752-70-2 5-bromo-2-fluorobenzamidine molecular structure lightbox
CAS RN: 1100752-70-2

5-bromo-2-fluorobenzamidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1100752-70-2
  • Purity/Analytical Methods: >99.0%
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1100752-70-2 / 5-bromo-2-fluorobenzenecarboximidamide

5-bromo-2-fluorobenzimidamide | 5-BROMO-2-FLUORO-BENZAMIDINE | 5-bromo-2-fluorobenzamidine

Standard CAS: 1100752-70-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1100752-70-2
Multi CAS
No
Molecular Formula
C7H6BrFN2
Molecular Weight
217.040000
Exact Mass
215.969840
SMILES
C1=CC(=C(C=C1Br)C(=N)N)F
InChI
InChI=1S/C7H6BrFN2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H3,10,11)
InChIKey
QIDKTWKUJFVSGL-UHFFFAOYSA-N
Synonyms
5-bromo-2-fluorobenzimidamide 5-BROMO-2-FLUORO-BENZAMIDINE 5-bromo-2-fluorobenzamidine 5-bromo-2-fluorobenzene-1-carboximidamide MFCD09832178

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
45.12
TPSA
49.87

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
1.7
Consensus LogP
1.74
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately 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)
-2.71

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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