CAS RN: 105807-80-5
6-AMINO-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS105807-80-5
- Purity/Analytical Methods: >99.0%
105807-80-5 / 6-amino-2-methyl-4H-1,4-benzoxazin-3-one
6-AMINO-2-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE | RefChem:540165 | 808-797-4
Basic Information
CAS
105807-80-5
Multi CAS
No
Molecular Formula
C9H10N2O2
Molecular Weight
178.190000
Exact Mass
178.074228
SMILES
CC1C(=O)NC2=C(O1)C=CC(=C2)N
InChI
InChI=1S/C9H10N2O2/c1-5-9(12)11-7-4-6(10)2-3-8(7)13-5/h2-5H,10H2,1H3,(H,11,12)
InChIKey
SUYYYBBFOLGROC-UHFFFAOYSA-N
Synonyms
6-AMINO-2-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE
RefChem:540165
808-797-4
6-amino-2-methyl-2H-1,4-benzoxazin-3(4H)-one
6-Amino-2-methyl-4H-benzo[1,4]oxazin-3-one
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.57
TPSA
64.35
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
0.6
Consensus LogP
0.82
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
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)
-3.11
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
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
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