CAS RN: 179331-04-5
4-AMINOISATOIC ANHYDRIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251223 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS179331-04-5
- Purity/Analytical Methods: >99.0%
179331-04-5 / 7-amino-1H-3,1-benzoxazine-2,4-dione
Basic Information
CAS
179331-04-5
Multi CAS
No
Molecular Formula
C8H6N2O3
Molecular Weight
178.140000
Exact Mass
178.037842
SMILES
C1=CC2=C(C=C1N)NC(=O)OC2=O
InChI
InChI=1S/C8H6N2O3/c9-4-1-2-5-6(3-4)10-8(12)13-7(5)11/h1-3H,9H2,(H,10,12)
InChIKey
GBYOVJPPABNNPV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.52
TPSA
89.09
LogP / Solubility
WLOGP
0.06
MLOGP
0.05
XLogP3
0.3
Consensus LogP
0.14
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.87
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
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)
-3.76
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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