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CAS 1052550-95-4 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)cyclopentan-1-amine Hydrochloride molecular structure lightbox
CAS RN: 1052550-95-4

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)cyclopentan-1-amine Hydrochloride

  • Product code: SSC-006982
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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: 0.1g
  • 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 1052550-95-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1052550-95-4 / 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentan-1-amine;hydrochloride

1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentan-1-amine hydrochloride | RefChem:420322 | 102-956-5

Standard CAS: 1052550-95-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1052550-95-4
Multi CAS
No
Molecular Formula
C13H18ClNO2
Molecular Weight
255.740000
Exact Mass
255.102607
SMILES
C1CCC(C1)(C2=CC3=C(C=C2)OCCO3)N.Cl
InChI
InChI=1S/C13H17NO2.ClH/c14-13(5-1-2-6-13)10-3-4-11-12(9-10)16-8-7-15-11;/h3-4,9H,1-2,5-8,14H2;1H
InChIKey
IBFUSMOQFFEJJJ-UHFFFAOYSA-N
Synonyms
1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentan-1-amine hydrochloride RefChem:420322 102-956-5 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentan-1-amine;hydrochloride CSB55095

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.01
TPSA
44.48

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
2.61
Consensus LogP
2.51
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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