CAS RN: 1185052-79-2
3’-Acetyl-4’-(2,3-epoxypropoxy-D5)-butyranilide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260329 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1185052-79-2
- Purity/Analytical Methods: >99.0%
1185052-79-2 / N-[3-acetyl-4-[dideuterio-(2,3,3-trideuteriooxiran-2-yl)methoxy]phenyl]butanamide
N-[3-Acetyl-4-(oxiranylmethoxy)phenyl]butyramide | N-(3-Acetyl-4-(oxiranylmethoxy)phenyl)butyramide | RefChem:826127
Basic Information
CAS
1185052-79-2
Multi CAS
Yes
Molecular Formula
C15H19NO4
Molecular Weight
282.350000
Exact Mass
282.162792
SMILES
[2H]C1(C(O1)([2H])C([2H])([2H])OC2=C(C=C(C=C2)NC(=O)CCC)C(=O)C)[2H]
InChI
InChI=1S/C15H19NO4/c1-3-4-15(18)16-11-5-6-14(13(7-11)10(2)17)20-9-12-8-19-12/h5-7,12H,3-4,8-9H2,1-2H3,(H,16,18)/i8D2,9D2,12D
InChIKey
MFGKLROXINRXIU-FPWSDNDASA-N
Synonyms
N-[3-Acetyl-4-(oxiranylmethoxy)phenyl]butyramide
N-(3-Acetyl-4-(oxiranylmethoxy)phenyl)butyramide
RefChem:826127
N-(3-Acetyl-4-(oxiran-2-ylmethoxy)phenyl)butanamide
N-(3-ACETYL-4-(OXIRAN-2-YLMETHOXY)PHENYL)BUTYRAMIDE
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.22
TPSA
67.93
LogP / Solubility
WLOGP
2.41
MLOGP
2.13
XLogP3
1.7
Consensus LogP
2.08
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
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
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