CAS RN: 2046303-09-5
(S)-methyl 2-methoxy-5-(((1-(4-phenyl-1H-imidazol-2-yl)ethyl)amino)methyl)benzoate oxalate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251126 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2046303-09-5
- Purity/Analytical Methods: >99.0%
2046303-09-5 / methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate;oxalic acid
Basic Information
CAS
2046303-09-5
Multi CAS
No
Molecular Formula
C23H25N3O7
Molecular Weight
455.500000
Exact Mass
455.169250
SMILES
C[C@@H](C1=NC=C(N1)C2=CC=CC=C2)NCC3=CC(=C(C=C3)OC)C(=O)OC.C(=O)(C(=O)O)O
InChI
InChI=1S/C21H23N3O3.C2H2O4/c1-14(20-23-13-18(24-20)16-7-5-4-6-8-16)22-12-15-9-10-19(26-2)17(11-15)21(25)27-3;3-1(4)2(5)6/h4-11,13-14,22H,12H2,1-3H3,(H,23,24);(H,3,4)(H,5,6)/t14-;/m0./s1
InChIKey
KPVAUVVLQWKAQR-UQKRIMTDSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
4
Molar refractivity
118.88
TPSA
150.84
LogP / Solubility
WLOGP
2.88
MLOGP
2.56
XLogP3
2.88
Consensus LogP
2.77
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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