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CAS 100397-96-4 1-(4-BROMO-PHENYL)-2-PYRIDIN-4-YL-ETHANONE molecular structure lightbox
CAS RN: 100397-96-4

1-(4-BROMO-PHENYL)-2-PYRIDIN-4-YL-ETHANONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260519 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS100397-96-4
  • Purity/Analytical Methods: >99.0%
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100397-96-4 / 1-(4-bromophenyl)-2-pyridin-4-ylethanone

1-(4-bromophenyl)-2-(pyridin-4-yl)ethanone | 1-(4-BROMO-PHENYL)-2-PYRIDIN-4-YL-ETHANONE | 1-(4-bromophenyl)-2-pyridin-4-ylethanone

Standard CAS: 100397-96-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100397-96-4
Multi CAS
No
Molecular Formula
C13H10BrNO
Molecular Weight
276.130000
Exact Mass
274.994580
SMILES
C1=CC(=CC=C1C(=O)CC2=CC=NC=C2)Br
InChI
InChI=1S/C13H10BrNO/c14-12-3-1-11(2-4-12)13(16)9-10-5-7-15-8-6-10/h1-8H,9H2
InChIKey
NKFPGRBMSCKIBN-UHFFFAOYSA-N
Synonyms
1-(4-bromophenyl)-2-(pyridin-4-yl)ethanone 1-(4-BROMO-PHENYL)-2-PYRIDIN-4-YL-ETHANONE 1-(4-bromophenyl)-2-pyridin-4-ylethanone 1-(4-BROMOPHENYL)-2-(PYRIDIN-4-YL)ETHAN-1-ONE MFCD04114399

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
66.41
TPSA
29.96

LogP / Solubility

WLOGP
3.27
MLOGP
2.89
XLogP3
2.8
Consensus LogP
2.99
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

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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