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CAS 1658-08-8 1,2,3,4,5,6,7,8-Octahydroacridine molecular structure lightbox
CAS RN: 1658-08-8

1,2,3,4,5,6,7,8-Octahydroacridine

  • Product code: SSC-072401
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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: ≥97%
  • 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 1658-08-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

1658-08-8 / 1,2,3,4,5,6,7,8-octahydroacridine

Standard CAS: 1658-08-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1658-08-8
Multi CAS
No
Molecular Formula
C13H17N
Molecular Weight
187.280000
Exact Mass
187.136100
SMILES
C1CCC2=NC3=C(CCCC3)C=C2C1
InChI
InChI=1S/C13H17N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h9H,1-8H2
InChIKey
LLCXJIQXTXEQID-UHFFFAOYSA-N

Physical Properties

Physical Description
Beige crystalline solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.62
H-bond acceptors
1
Molar refractivity
57.52
TPSA
12.89

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
3.3
Consensus LogP
2.88
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-1.85

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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