CAS RN: 1706749-85-0
2(1H)-Pyridinone, 5-bromo-1,3,4-trimethyl-
- Product code: SSC-075139
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1706749-85-0 / 5-bromo-1,3,4-trimethylpyridin-2-one
Basic Information
CAS
1706749-85-0
Multi CAS
No
Molecular Formula
C8H10BrNO
Molecular Weight
216.070000
Exact Mass
214.994580
SMILES
CC1=C(C(=O)N(C=C1Br)C)C
InChI
InChI=1S/C8H10BrNO/c1-5-6(2)8(11)10(3)4-7(5)9/h4H,1-3H3
InChIKey
NOTHVFNKDDEMEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.38
H-bond acceptors
2
Molar refractivity
48.86
TPSA
22
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
1.1
Consensus LogP
1.47
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.79
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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