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CAS 113207-59-3 5′-AMINOSPIRO[1,3-DIOXOLANE-2,3′-INDOL]-2′(1’H)-ONE molecular structure lightbox
CAS RN: 113207-59-3

5′-AMINOSPIRO[1,3-DIOXOLANE-2,3′-INDOL]-2′(1’H)-ONE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251107 1g / 5g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS113207-59-3
  • Purity/Analytical Methods: >99.0%
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113207-59-3 / 5'-aminospiro[1,3-dioxolane-2,3'-1H-indole]-2'-one

5'-AMINOSPIRO[1,3-DIOXOLANE-2,3'-INDOL]-2'(1'H)-ONE | 5'-Aminospiro[[1,3]dioxolane-2,3'-indolin]-2'-one | MFCD06753253

Standard CAS: 113207-59-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113207-59-3
Multi CAS
No
Molecular Formula
C10H10N2O3
Molecular Weight
206.200000
Exact Mass
206.069142
SMILES
C1COC2(O1)C3=C(C=CC(=C3)N)NC2=O
InChI
InChI=1S/C10H10N2O3/c11-6-1-2-8-7(5-6)10(9(13)12-8)14-3-4-15-10/h1-2,5H,3-4,11H2,(H,12,13)
InChIKey
JQKZSACVBHBOLG-UHFFFAOYSA-N
Synonyms
5'-AMINOSPIRO[1,3-DIOXOLANE-2,3'-INDOL]-2'(1'H)-ONE 5'-Aminospiro[[1,3]dioxolane-2,3'-indolin]-2'-one MFCD06753253 5'-aminospiro[1,3-dioxolane-2,3'-1H-indole]-2'-one 5'-Aminospiro[1,3-dioxolane-2,3'-indoline]-2'-one

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.07
TPSA
73.58

LogP / Solubility

WLOGP
0.42
MLOGP
0.37
XLogP3
-0.4
Consensus LogP
0.13
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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