CAS RN: 161373-36-0
4-Amino-6-bromo-cinnoline-3-carboxylic acid amide
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS161373-36-0
- Purity/Analytical Methods: >99.0%
161373-36-0 / 4-amino-6-bromocinnoline-3-carboxamide
Basic Information
CAS
161373-36-0
Multi CAS
No
Molecular Formula
C9H7BrN4O
Molecular Weight
267.080000
Exact Mass
265.980320
SMILES
C1=CC2=C(C=C1Br)C(=C(N=N2)C(=O)N)N
InChI
InChI=1S/C9H7BrN4O/c10-4-1-2-6-5(3-4)7(11)8(9(12)15)14-13-6/h1-3H,(H2,11,13)(H2,12,15)
InChIKey
JMIWVFJTQUWLAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.17
TPSA
94.89
LogP / Solubility
WLOGP
1.07
MLOGP
0.95
XLogP3
1
Consensus LogP
1.01
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59
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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