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CAS 1114563-01-7 4-CHLORO-1,6-DIMETHYLPYRIDIN-2(1H)-ONE molecular structure lightbox
CAS RN: 1114563-01-7

4-CHLORO-1,6-DIMETHYLPYRIDIN-2(1H)-ONE

  • Product code: SSC-012164
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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: 5g
  • Available purity: ≥95%
  • 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 1114563-01-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1114563-01-7 / 4-bromo-1,6-dimethylpyridin-2-one

4-bromo-1,6-dimethylpyridin-2(1H)-one | 4-bromo-1,6-dimethylpyridin-2-one | 4-bromo-1,6-dimethyl-1,2-dihydropyridin-2-one

Standard CAS: 1114563-01-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1114563-01-7
Multi CAS
No
Molecular Formula
C7H8BrNO
Molecular Weight
202.050000
Exact Mass
200.978930
SMILES
CC1=CC(=CC(=O)N1C)Br
InChI
InChI=1S/C7H8BrNO/c1-5-3-6(8)4-7(10)9(5)2/h3-4H,1-2H3
InChIKey
FRPJHULUIYGIFS-UHFFFAOYSA-N
Synonyms
4-bromo-1,6-dimethylpyridin-2(1H)-one 4-bromo-1,6-dimethylpyridin-2-one 4-bromo-1,6-dimethyl-1,2-dihydropyridin-2-one 4-bromo-1,6-dimethyl-pyridin-2-one MFCD23161632

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
2
Molar refractivity
44.12
TPSA
22

LogP / Solubility

WLOGP
1.46
MLOGP
1.28
XLogP3
1.2
Consensus LogP
1.31
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately 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)
-2.92

Drug-likeness / Medicinal Chemistry

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

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