![CAS 1449747-00-5 1-[2-(1-Benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxo-ethyl]-6-oxo-1,6-dihydro-pyridine-3-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1449747-00-5.gif)
CAS RN: 1449747-00-5
1-[2-(1-Benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxo-ethyl]-6-oxo-1,6-dihydro-pyridine-3-carbonitrile
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250220 | 5mg / 25mg | Confirm by inquiry | Shandong | Inquiry |
- Product code: starshine_CAS1449747-00-5
- Purity/Analytical Methods: >99.0%
1449747-00-5 / 1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carbonitrile
Basic Information
CAS
1449747-00-5
Multi CAS
No
Molecular Formula
C21H19N3O2
Molecular Weight
345.400000
Exact Mass
345.147727
SMILES
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CN3C=C(C=CC3=O)C#N
InChI
InChI=1S/C21H19N3O2/c1-15-10-19(16(2)24(15)13-17-6-4-3-5-7-17)20(25)14-23-12-18(11-22)8-9-21(23)26/h3-10,12H,13-14H2,1-2H3
InChIKey
FMYGNANMYYHBSU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
99.2
TPSA
67.79
LogP / Solubility
WLOGP
3.07
MLOGP
2.72
XLogP3
2.4
Consensus LogP
2.73
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Corrosive
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501
Customers Also Viewed
-
![CAS 1449754-80-6 11-(biphenyl-3-yl)-11,12-dihydroindolo[2,3-a]carbazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1449754-80-6.gif)
11-(biphenyl-3-yl)-11,12-dihydroindolo[2,3-a]carbazole
- CAS RN: 1449754-80-6
- Product Code: SSC-056358
-
![CAS 1449757-11-2 N,N’-(2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diyl)bis(4-aminobenzamide) (AB-TFMB) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1449757-11-2.gif)
N,N’-(2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diyl)bis(4-aminobenzamide) (AB-TFMB)
- CAS RN: 1449757-11-2
- Product Code: SSC-056359
-
SLP7111228 (hydrochloride)
- CAS RN: 1449768-48-2
- Product Code: starshine_CAS1449768-48-2
- Purity/Analytical method: >99.0%
-
![CAS 1449779-49-0 2-((1r,4r)-4-(4-(2-((4-(trifluoroMethoxy)benzyl)carbaMoyl)iMidazo[1,2-a]pyridin-6-yl)phenyl)cyclohexyl)acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1449779-49-0.gif)
2-((1r,4r)-4-(4-(2-((4-(trifluoroMethoxy)benzyl)carbaMoyl)iMidazo[1,2-a]pyridin-6-yl)phenyl)cyclohexyl)acetic acid
- CAS RN: 1449779-49-0
- Product Code: SSC-056361
-
ethyl 2-((1r,4r)-4-(4-hydroxyphenyl)cyclohexyl)acetate
- CAS RN: 1449781-57-0
- Product Code: SSC-056364
-
DS-1971a
- CAS RN: 1450595-86-4
- Product Code: starshine_CAS1450595-86-4
- Purity/Analytical method: >99.0%