CAS RN: 147591-46-6
ID 8
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock2 grade groups
- Product code: ICTI1108
- Purity/Analytical Methods: >98.0%(GC)
147591-46-6 / 1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol
Basic Information
CAS
147591-46-6
Multi CAS
No
Molecular Formula
C16H14N2O4
Molecular Weight
298.290000
Exact Mass
298.095357
SMILES
CC1=C(C2=C(N1C3=CC=C(C=C3)OC)C=C(C=C2)O)[N+](=O)[O-]
InChI
InChI=1S/C16H14N2O4/c1-10-16(18(20)21)14-8-5-12(19)9-15(14)17(10)11-3-6-13(22-2)7-4-11/h3-9,19H,1-2H3
InChIKey
VVZNWYXIOADGSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.88
TPSA
77.53
LogP / Solubility
WLOGP
3.56
MLOGP
3.15
XLogP3
3.5
Consensus LogP
3.4
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501
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![CAS 942135-14-0 4-(4-Methoxyphenyl)thieno[2,3-b:5,4-c’]dipyridine-2-carboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/m3085-jpgcontextbwfzdgvyfhjvb3r8mzkxmtn8aw1hz2uvanblz3xontyvada1lzg5mze2mty4odi3mtgvttmwoduuanbnfdnjmwmzntg5ztmxoduxnta1ztjjm2zkogezyzdmndy4m2y3njdiotm4yzmznjhimznhzje0zwe4yzzkztu2zdy.jpeg)
