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CAS 1564906-03-1 1-Propanone, 1-(3-bromo-2-pyridinyl)- molecular structure lightbox
CAS RN: 1564906-03-1

1-Propanone, 1-(3-bromo-2-pyridinyl)-

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Batchno.20250421 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1564906-03-1
  • Purity/Analytical Methods: >99.0%
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1564906-03-1 / 1-(3-bromo-2-pyridinyl)propan-1-one

Standard CAS: 1564906-03-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1564906-03-1
Multi CAS
No
Molecular Formula
C8H8BrNO
Molecular Weight
214.060000
Exact Mass
212.978930
SMILES
CCC(=O)C1=C(C=CC=N1)Br
InChI
InChI=1S/C8H8BrNO/c1-2-7(11)8-6(9)4-3-5-10-8/h3-5H,2H2,1H3
InChIKey
KKSZEUMHQXPTDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
46.56
TPSA
29.96

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2
Consensus LogP
2.2
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.3

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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