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CAS 21404-81-9 N-(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YLMETHYL)-N-ETHYLAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 21404-81-9

N-(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YLMETHYL)-N-ETHYLAMINE HYDROCHLORIDE

  • Product code: SSC-102614
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 21404-81-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

21404-81-9 / N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)ethanamine;hydrochloride

Standard CAS: 21404-81-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21404-81-9
Multi CAS
No
Molecular Formula
C11H16ClNO2
Molecular Weight
229.700000
Exact Mass
229.086956
SMILES
CCNCC1COC2=CC=CC=C2O1.Cl
InChI
InChI=1S/C11H15NO2.ClH/c1-2-12-7-9-8-13-10-5-3-4-6-11(10)14-9;/h3-6,9,12H,2,7-8H2,1H3;1H
InChIKey
FAKQJHCMUUBXRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.14
TPSA
30.49

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.86
Consensus LogP
1.79
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-2.8

Drug-likeness / Medicinal Chemistry

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

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