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CAS 1781028-01-0 1-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylic acid molecular structure lightbox
CAS RN: 1781028-01-0

1-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250709 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1781028-01-0
  • Purity/Analytical Methods: >99.0%
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1781028-01-0 / 1-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylic acid

Standard CAS: 1781028-01-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1781028-01-0
Multi CAS
No
Molecular Formula
C9H4BrF3N2O2
Molecular Weight
309.040000
Exact Mass
307.940820
SMILES
C1=CC2=C(N=C(N2C=C1C(=O)O)C(F)(F)F)Br
InChI
InChI=1S/C9H4BrF3N2O2/c10-6-5-2-1-4(7(16)17)3-15(5)8(14-6)9(11,12)13/h1-3H,(H,16,17)
InChIKey
ZBXHCNPJYRBIJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.85
TPSA
54.6

LogP / Solubility

WLOGP
2.81
MLOGP
2.49
XLogP3
3.3
Consensus LogP
2.87
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

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

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