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CAS 1175518-05-4 6-(Ethylamino)-5-fluoro-2,1-benzoxaborol-1(3H)-ol molecular structure lightbox
CAS RN: 1175518-05-4

6-(Ethylamino)-5-fluoro-2,1-benzoxaborol-1(3H)-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251212 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1175518-05-4
  • Purity/Analytical Methods: >99.0%
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1175518-05-4 / N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine

6-(ethylamino)-5-fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol | 6-(Ethylamino)-5-fluorobenzo[c][1,2]oxaborol-1(3H)-ol

Standard CAS: 1175518-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1175518-05-4
Multi CAS
No
Molecular Formula
C9H11BFNO2
Molecular Weight
195.000000
Exact Mass
195.086687
SMILES
B1(C2=CC(=C(C=C2CO1)F)NCC)O
InChI
InChI=1S/C9H11BFNO2/c1-2-12-9-4-7-6(3-8(9)11)5-14-10(7)13/h3-4,12-13H,2,5H2,1H3
InChIKey
PLUDGSCVFMVWJU-UHFFFAOYSA-N
Synonyms
6-(ethylamino)-5-fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol 6-(Ethylamino)-5-fluorobenzo[c][1,2]oxaborol-1(3H)-ol

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.96
TPSA
41.49

LogP / Solubility

WLOGP
0.48
MLOGP
0.42
XLogP3
0.48
Consensus LogP
0.46
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
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)
-3.57

Drug-likeness / Medicinal Chemistry

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

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