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CAS 1114573-41-9 5-Bromo-1-(cyclopropylmethyl)pyridin-2(1H)-one molecular structure lightbox
CAS RN: 1114573-41-9

5-Bromo-1-(cyclopropylmethyl)pyridin-2(1H)-one

  • Product code: SSC-012168
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1114573-41-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1114573-41-9 / 5-bromo-1-(cyclopropylmethyl)pyridin-2-one

5-bromo-1-(cyclopropylmethyl)-1,2-dihydropyridin-2-one | RefChem:532745 | 987-524-1

Standard CAS: 1114573-41-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1114573-41-9
Multi CAS
No
Molecular Formula
C9H10BrNO
Molecular Weight
228.090000
Exact Mass
226.994580
SMILES
C1CC1CN2C=C(C=CC2=O)Br
InChI
InChI=1S/C9H10BrNO/c10-8-3-4-9(12)11(6-8)5-7-1-2-7/h3-4,6-7H,1-2,5H2
InChIKey
LYJAMRBVRNCRMA-UHFFFAOYSA-N
Synonyms
5-bromo-1-(cyclopropylmethyl)-1,2-dihydropyridin-2-one RefChem:532745 987-524-1 5-bromo-1-(cyclopropylmethyl)pyridin-2(1H)-one MFCD21746683

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.13
TPSA
22

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
1.5
Consensus LogP
1.77
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-2.68

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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