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CAS 2227712-52-7 (S)-1-(5-bromopyridin-3-yl)-2,2,2-trifluoroethanol molecular structure lightbox
CAS RN: 2227712-52-7

(S)-1-(5-bromopyridin-3-yl)-2,2,2-trifluoroethanol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2227712-52-7
  • Purity/Analytical Methods: >99.0%
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2227712-52-7 / (1S)-1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanol

Standard CAS: 2227712-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2227712-52-7
Multi CAS
No
Molecular Formula
C7H5BrF3NO
Molecular Weight
256.020000
Exact Mass
254.950660
SMILES
C1=C(C=NC=C1Br)[C@@H](C(F)(F)F)O
InChI
InChI=1S/C7H5BrF3NO/c8-5-1-4(2-12-3-5)6(13)7(9,10)11/h1-3,6,13H/t6-/m0/s1
InChIKey
UOIHFOKNQVWFRH-LURJTMIESA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.95
TPSA
33.12

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
1.8
Consensus LogP
2.13
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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