![CAS 1498-89-1 1′,3′-Dihydro-8-methoxy-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-[2H]indole] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d5626-jpgcontextbwfzdgvyfhjvb3r8mzc3otb8aw1hz2uvanblz3xomdyvadm3lzg5mza0ndy3mzc0mzgvrdu2mjyuanbnfdnlyja2mwfkmti4owvkyta2zdrhodi1njmxntczndywmgflzdayyjrkntfhzdrjnjbhmjqyyze3ztcyzdc1ytc.jpeg)
CAS RN: 1498-89-1
1′,3′-Dihydro-8-methoxy-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-[2H]indole]
Product Availability
Choose a grade to view its available package options.
5 package records1 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250519 | 100mg / 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai, Hebei | Inquiry |
- Product code: ICTD5626
- Purity/Analytical Methods: >98.0%(T)
1498-89-1 / 8-methoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
Basic Information
CAS
1498-89-1
Multi CAS
No
Molecular Formula
C20H20N2O4
Molecular Weight
352.400000
Exact Mass
352.142307
SMILES
CC1(C2=CC=CC=C2N(C13C=CC4=C(O3)C(=CC(=C4)[N+](=O)[O-])OC)C)C
InChI
InChI=1S/C20H20N2O4/c1-19(2)15-7-5-6-8-16(15)21(3)20(19)10-9-13-11-14(22(23)24)12-17(25-4)18(13)26-20/h5-12H,1-4H3
InChIKey
IZDVWQPIYXTGIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
99.91
TPSA
64.84
LogP / Solubility
WLOGP
4.13
MLOGP
3.66
XLogP3
4.7
Consensus LogP
4.16
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.94
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
4.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
1,3,3-Trimethylindolino-8′-methoxybenzopyrylospiran
- CAS RN: 13433-31-3
- Product Code: SSC-041940
-
1,3,3-Trimethylindolino-6′-bromobenzopyrylospiran
- CAS RN: 16650-14-9
- Product Code: SSC-072678
-
1,3,3-Trimethylindolino-β-naphthopyrylospiran
- CAS RN: 1592-43-4
- Product Code: ICTT0423
- Purity/Analytical method: >98.0%(T)
-
1,3,3-Trimethylindolino-6′-nitrobenzopyrylospiran
- CAS RN: 1498-88-0
- Product Code: SSC-059736
-
-
1-(2-Hydroxyethyl)-3,3-dimethylindolino-6′-nitrobenzopyrylospiran
- CAS RN: 16111-07-2
- Product Code: SSC-068849
