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CAS 116599-11-2 2-Pentalenamine,octahydro-(6CI) molecular structure lightbox
CAS RN: 116599-11-2

2-Pentalenamine,octahydro-(6CI)

  • Product code: SSC-016554
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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 116599-11-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

116599-11-2 / 1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine

octahydropentalen-2-amine | 2-Aminooctahydropentalene | SCHEMBL10080290

Standard CAS: 116599-11-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116599-11-2
Multi CAS
No
Molecular Formula
C8H15N
Molecular Weight
125.210000
Exact Mass
125.120449
SMILES
C1CC2CC(CC2C1)N
InChI
InChI=1S/C8H15N/c9-8-4-6-2-1-3-7(6)5-8/h6-8H,1-5,9H2
InChIKey
IVXVPIOWIKLBGN-UHFFFAOYSA-N
Synonyms
octahydropentalen-2-amine 2-Aminooctahydropentalene SCHEMBL10080290 SY223933 EN300-6498734

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.04
TPSA
26.02

LogP / Solubility

WLOGP
1.52
MLOGP
1.33
XLogP3
1.8
Consensus LogP
1.55
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
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)
-2.4

Drug-likeness / Medicinal Chemistry

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

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