CAS RN: 1194373-85-7
7-Bromo-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260312 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1194373-85-7
- Purity/Analytical Methods: >99.0%
1194373-85-7 / 7-bromo-4-oxo-1H-cinnoline-3-carboxylic acid
7-Bromo-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid | 3-Cinnolinecarboxylic acid, 7-bromo-4-hydroxy- | SCHEMBL1580032
Basic Information
CAS
1194373-85-7
Multi CAS
Yes
Molecular Formula
C9H5BrN2O3
Molecular Weight
269.050000
Exact Mass
267.948350
SMILES
C1=CC2=C(C=C1Br)NN=C(C2=O)C(=O)O
InChI
InChI=1S/C9H5BrN2O3/c10-4-1-2-5-6(3-4)11-12-7(8(5)13)9(14)15/h1-3H,(H,11,13)(H,14,15)
InChIKey
PHMYOFFFIRSGMY-UHFFFAOYSA-N
Synonyms
7-Bromo-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid
3-Cinnolinecarboxylic acid, 7-bromo-4-hydroxy-
SCHEMBL1580032
SCHEMBL31372203
PHMYOFFFIRSGMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.02
TPSA
83.05
LogP / Solubility
WLOGP
1.38
MLOGP
1.23
XLogP3
2.5
Consensus LogP
1.7
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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