CAS RN: 117297-41-3
6-Quinazolinecarbonitrile, 3,4-dihydro-4-oxo-
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.20250415 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS117297-41-3
- Purity/Analytical Methods: >99.0%
117297-41-3 / 4-oxo-3H-quinazoline-6-carbonitrile
Basic Information
CAS
117297-41-3
Multi CAS
Yes
Molecular Formula
C9H5N3O
Molecular Weight
171.160000
Exact Mass
171.043262
SMILES
C1=CC2=C(C=C1C#N)C(=O)NC=N2
InChI
InChI=1S/C9H5N3O/c10-4-6-1-2-8-7(3-6)9(13)12-5-11-8/h1-3,5H,(H,11,12,13)
InChIKey
VXISBCZDQLPLJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.08
TPSA
69.54
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
0.4
Consensus LogP
0.63
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
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)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
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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