CAS RN: 1206102-08-0
Methyl 3-(benzyloxy)-1-(2,2-dihydroxyethyl)-4-oxo-1,4-dihydropyridine-2-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250113 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1206102-08-0
- Purity/Analytical Methods: >99.0%
1206102-08-0 / methyl 1-(2,2-dihydroxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate
methyl 3-(benzyloxy)-1-(2,2-dihydroxyethyl)-4-oxo-1,4-dihydropyridine-2-carboxylate | MFCD28405600 | methyl 1-(2,2-dihydroxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate
Basic Information
CAS
1206102-08-0
Multi CAS
No
Molecular Formula
C16H17NO6
Molecular Weight
319.310000
Exact Mass
319.105587
SMILES
COC(=O)C1=C(C(=O)C=CN1CC(O)O)OCC2=CC=CC=C2
InChI
InChI=1S/C16H17NO6/c1-22-16(21)14-15(23-10-11-5-3-2-4-6-11)12(18)7-8-17(14)9-13(19)20/h2-8,13,19-20H,9-10H2,1H3
InChIKey
BQVRPJBLLRHDAM-UHFFFAOYSA-N
Synonyms
methyl 3-(benzyloxy)-1-(2,2-dihydroxyethyl)-4-oxo-1,4-dihydropyridine-2-carboxylate
MFCD28405600
methyl 1-(2,2-dihydroxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate
SCHEMBL1842254
AC-28375
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
81.04
TPSA
97.99
LogP / Solubility
WLOGP
0.52
MLOGP
0.48
XLogP3
0.8
Consensus LogP
0.6
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately 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)
-4.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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