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CAS 1353999-43-5 2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid (R)-pyrrolidin-3-ylaMide hydrochloride molecular structure lightbox
CAS RN: 1353999-43-5

2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid (R)-pyrrolidin-3-ylaMide hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250203 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1353999-43-5
  • Purity/Analytical Methods: >99.0%
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1353999-43-5 / N-[(3R)-pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride

Standard CAS: 1353999-43-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353999-43-5
Multi CAS
No
Molecular Formula
C13H17ClN2O3
Molecular Weight
284.740000
Exact Mass
284.092770
SMILES
C1CNC[C@@H]1NC(=O)C2=CC3=C(C=C2)OCCO3.Cl
InChI
InChI=1S/C13H16N2O3.ClH/c16-13(15-10-3-4-14-8-10)9-1-2-11-12(7-9)18-6-5-17-11;/h1-2,7,10,14H,3-6,8H2,(H,15,16);1H/t10-;/m1./s1
InChIKey
FJGDKTJVGAATQS-HNCPQSOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.42
TPSA
59.59

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
0.97
Consensus LogP
0.93
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-3.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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