CAS RN: 103361-44-0
6-amino-4-ethyl-2H-1,4-benzoxazin-3(4H)-one(SALTDATA: FREE)
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- Product code: starshine_CAS103361-44-0
- Purity/Analytical Methods: >99.0%
103361-44-0 / 6-amino-4-ethyl-1,4-benzoxazin-3-one
6-Amino-4-ethyl-2H-1,4-benzoxazin-3(4H)-one | 6-Amino-4-ethyl-2H-benzo[b][1,4]oxazin-3(4H)-one | 6-amino-4-ethyl-1,4-benzoxazin-3-one
Basic Information
CAS
103361-44-0
Multi CAS
No
Molecular Formula
C10H12N2O2
Molecular Weight
192.210000
Exact Mass
192.089878
SMILES
CCN1C(=O)COC2=C1C=C(C=C2)N
InChI
InChI=1S/C10H12N2O2/c1-2-12-8-5-7(11)3-4-9(8)14-6-10(12)13/h3-5H,2,6,11H2,1H3
InChIKey
JJWMVWONUDEPCC-UHFFFAOYSA-N
Synonyms
6-Amino-4-ethyl-2H-1,4-benzoxazin-3(4H)-one
6-Amino-4-ethyl-2H-benzo[b][1,4]oxazin-3(4H)-one
6-amino-4-ethyl-1,4-benzoxazin-3-one
MFCD09907440
6-amino-4-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.38
TPSA
55.56
LogP / Solubility
WLOGP
1.01
MLOGP
0.89
XLogP3
0.7
Consensus LogP
0.87
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.87
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)
-3.17
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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