CAS RN: 69632-31-1
(S)-(+)-N-(3,5-DINITROBENZOYL)-ALPHA-PHENYLETHYLAMINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260521 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS69632-31-1
- Purity/Analytical Methods: >99.0%
69632-31-1 / 3,5-dinitro-N-(1-phenylethyl)benzamide
Basic Information
CAS
69632-31-1
Multi CAS
Yes
Molecular Formula
C15H13N3O5
Molecular Weight
315.280000
Exact Mass
315.085521
InChI
InChI=1S/C15H13N3O5/c1-10(11-5-3-2-4-6-11)16-15(19)12-7-13(17(20)21)9-14(8-12)18(22)23/h2-10H,1H3,(H,16,19)/t10-/m0/s1
InChIKey
ABEVDCGKLRIYRW-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.07
TPSA
115.38
LogP / Solubility
WLOGP
2.99
MLOGP
2.65
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
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
3
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