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CAS 141104-65-6 1H-Indene-2-carboxylicacid,2-amino-2,3-dihydro-,ethylester(9CI) molecular structure lightbox
CAS RN: 141104-65-6

1H-Indene-2-carboxylicacid,2-amino-2,3-dihydro-,ethylester(9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260331 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS141104-65-6
  • Purity/Analytical Methods: >99.0%
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141104-65-6 / ethyl 2-amino-1,3-dihydroindene-2-carboxylate

Standard CAS: 141104-65-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141104-65-6
Multi CAS
No
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
SMILES
CCOC(=O)C1(CC2=CC=CC=C2C1)N
InChI
InChI=1S/C12H15NO2/c1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12/h3-6H,2,7-8,13H2,1H3
InChIKey
QDBFVFBOZSMMSV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.4
TPSA
52.32

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
1.4
Consensus LogP
1.12
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately 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)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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