CAS RN: 1142188-69-9
5-Bromo-2-Hydroxy-4-Methylnicotinonitrile(WXC00590)
- Product code: SSC-014076
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1142188-69-9 / 5-bromo-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
5-BROMO-2-HYDROXY-4-METHYLNICOTINONITRILE | 5-Bromo-3-cyano-4-methyl-2(1H)-pyridinone | 5-bromo-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
Basic Information
CAS
1142188-69-9
Multi CAS
No
Molecular Formula
C7H5BrN2O
Molecular Weight
213.030000
Exact Mass
211.958530
SMILES
CC1=C(C(=O)NC=C1Br)C#N
InChI
InChI=1S/C7H5BrN2O/c1-4-5(2-9)7(11)10-3-6(4)8/h3H,1H3,(H,10,11)
InChIKey
REOPINQMTRITRR-UHFFFAOYSA-N
Synonyms
5-BROMO-2-HYDROXY-4-METHYLNICOTINONITRILE
5-Bromo-3-cyano-4-methyl-2(1H)-pyridinone
5-bromo-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
MFCD11869814
SCHEMBL17508477
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.21
TPSA
56.65
LogP / Solubility
WLOGP
1.32
MLOGP
1.16
XLogP3
0.5
Consensus LogP
0.99
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
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)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
