CAS RN: 14663-53-7
(4-OXO-4H-QUINAZOLIN-3-YL)-ACETIC ACID
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS14663-53-7
- Purity/Analytical Methods: >99.0%
14663-53-7 / 2-(4-oxoquinazolin-3-yl)acetic acid
Basic Information
CAS
14663-53-7
Multi CAS
No
Molecular Formula
C10H8N2O3
Molecular Weight
204.180000
Exact Mass
204.053492
SMILES
C1=CC=C2C(=C1)C(=O)N(C=N2)CC(=O)O
InChI
InChI=1S/C10H8N2O3/c13-9(14)5-12-6-11-8-4-2-1-3-7(8)10(12)15/h1-4,6H,5H2,(H,13,14)
InChIKey
BBBICQPTZBHLBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.64
TPSA
72.19
LogP / Solubility
WLOGP
0.48
MLOGP
0.42
XLogP3
0.3
Consensus LogP
0.4
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-3.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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