CAS RN: 137195-33-6
2,3-Dihydrocinnolin-4(1H)-one hydrochloride
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS137195-33-6
- Purity/Analytical Methods: >99.0%
137195-33-6 / 2,3-dihydro-1H-cinnolin-4-one;hydrochloride
Basic Information
CAS
137195-33-6
Multi CAS
No
Molecular Formula
C8H9ClN2O
Molecular Weight
184.620000
Exact Mass
184.040341
SMILES
C1C(=O)C2=CC=CC=C2NN1.Cl
InChI
InChI=1S/C8H8N2O.ClH/c11-8-5-9-10-7-4-2-1-3-6(7)8;/h1-4,9-10H,5H2;1H
InChIKey
VLVHGNUUHYJMMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.65
TPSA
41.13
LogP / Solubility
WLOGP
1.22
MLOGP
1.07
XLogP3
1.22
Consensus LogP
1.17
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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