CAS RN: 1036755-95-9
6-Quinazolinecarboxylic acid, 1,2-dihydro-2-oxo-, Methyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251017 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS1036755-95-9
- Purity/Analytical Methods: >99.0%
1036755-95-9 / methyl 2-oxo-1H-quinazoline-6-carboxylate
methyl 2-oxo-1,2-dihydroquinazoline-6-carboxylate | 1,2-Dihydro-2-oxo-6-quinazolinecarboxylic acid methyl ester | MFCD30468800
Basic Information
CAS
1036755-95-9
Multi CAS
No
Molecular Formula
C10H8N2O3
Molecular Weight
204.180000
Exact Mass
204.053492
SMILES
COC(=O)C1=CC2=C(C=C1)NC(=O)N=C2
InChI
InChI=1S/C10H8N2O3/c1-15-9(13)6-2-3-8-7(4-6)5-11-10(14)12-8/h2-5H,1H3,(H,11,12,14)
InChIKey
HVSDYHBZUMPZHM-UHFFFAOYSA-N
Synonyms
methyl 2-oxo-1,2-dihydroquinazoline-6-carboxylate
1,2-Dihydro-2-oxo-6-quinazolinecarboxylic acid methyl ester
MFCD30468800
6-Quinazolinecarboxylic acid, 1,2-dihydro-2-oxo-, methyl ester
methyl 2-oxo-1H-quinazoline-6-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.7
TPSA
72.05
LogP / Solubility
WLOGP
0.71
MLOGP
0.63
XLogP3
0.6
Consensus LogP
0.65
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
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)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
