CAS RN: 496812-67-0
1,2-Benzisoxazol-3(2H)-one,4,5,6,7-tetrahydro-4-(methylamino)-(9CI)
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: starshine_CAS496812-67-0
- Purity/Analytical Methods: >99.0%
496812-67-0 / 4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one
Basic Information
CAS
496812-67-0
Multi CAS
No
Molecular Formula
C8H12N2O2
Molecular Weight
168.190000
Exact Mass
168.089878
InChI
InChI=1S/C8H12N2O2/c1-9-5-3-2-4-6-7(5)8(11)10-12-6/h5,9H,2-4H2,1H3,(H,10,11)
InChIKey
UJAXSQRTPSSJPO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.07
TPSA
58.03
LogP / Solubility
WLOGP
0.56
MLOGP
0.49
XLogP3
-0.1
Consensus LogP
0.32
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
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)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
-
-
-
-
(2S)-2-AMINO-2-(3-CHLORO-4-FLUOROPHENYL)ETHAN-1-OL
- CAS RN: 496856-52-1
- Product Code: SSC-155935
-
(2E)-3-(4′-Hydroxy-3′-tricyclo[3.3.1.13,7]dec-1-yl[1,1′-biphenyl]-4-yl)-2-propenoic acid
- CAS RN: 496868-77-0
- Product Code: starshine_CAS496868-77-0
- Purity/Analytical method: >99.0%
![CAS 496868-77-0 (2E)-3-(4′-Hydroxy-3′-tricyclo[3.3.1.13,7]dec-1-yl[1,1′-biphenyl]-4-yl)-2-propenoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/496868-77-0.gif)