CAS RN: 63989-79-7
6-AMINOCOUMARIN HYDROCHLORIDE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS63989-79-7
- Purity/Analytical Methods: >99.0%
63989-79-7 / (2-oxochromen-6-yl)azanium chloride
Basic Information
CAS
63989-79-7
Multi CAS
Yes
Molecular Formula
C9H8CLNO2
Molecular Weight
197.620000
Exact Mass
197.024356
InChI
InChI=1S/C9H7NO2.ClH/c10-7-2-3-8-6(5-7)1-4-9(11)12-8;/h1-5H,10H2;1H
InChIKey
OSIGAIXSSYAHEG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.03
TPSA
57.85
LogP / Solubility
WLOGP
-2.33
MLOGP
-2.05
XLogP3
-2.33
Consensus LogP
-2.24
Log S (ESOL)
-0.17
Class (ESOL)
Very soluble
Log S (Ali)
0.5
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.99
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-5.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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