CAS RN: 1254841-06-9
2-Hexenoic acid, 2-(acetylamino)-5-(2,3-difluorophenyl)-6-nitro-, compd. with N,N-dibutyl-1-butanamine (1:1), (2Z,5S)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250407 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1254841-06-9
- Purity/Analytical Methods: >99.0%
1254841-06-9 / (Z,5S)-2-acetamido-5-(2,3-difluorophenyl)-6-nitrohex-2-enoic acid;N,N-dibutylbutan-1-amine
Basic Information
CAS
1254841-06-9
Multi CAS
No
Molecular Formula
C26H41F2N3O5
Molecular Weight
513.600000
Exact Mass
513.301428
SMILES
CCCCN(CCCC)CCCC.CC(=O)N/C(=C\C[C@H](C[N+](=O)[O-])C1=C(C(=CC=C1)F)F)/C(=O)O
InChI
InChI=1S/C14H14F2N2O5.C12H27N/c1-8(19)17-12(14(20)21)6-5-9(7-18(22)23)10-3-2-4-11(15)13(10)16;1-4-7-10-13(11-8-5-2)12-9-6-3/h2-4,6,9H,5,7H2,1H3,(H,17,19)(H,20,21);4-12H2,1-3H3/b12-6-;/t9-;/m1./s1
InChIKey
WAOGWLQVZAJQGK-JBNPPGAJSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
16
H-bond acceptors
5
H-bond donors
2
Molar refractivity
136.28
TPSA
112.78
LogP / Solubility
WLOGP
5.51
MLOGP
4.89
XLogP3
5.51
Consensus LogP
5.3
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.49
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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![CAS 1254977-87-1 3-(cyclopropylMethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoroMethyl)-[1,2,4]triazolo[4,3-a]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1254977-87-1.gif)
