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CAS 118499-70-0 2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinolin-9-amine hydrochloride hydrate (1:1:1) molecular structure lightbox
CAS RN: 118499-70-0

2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinolin-9-amine hydrochloride hydrate (1:1:1)

  • Product code: SSC-018293
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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 118499-70-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

118499-70-0 / 2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-amine;hydrate;hydrochloride

Ipidacrine hydrochloride hydrate | Ipidacrine hydrochloride monohydrate | UNII-OV96AIK79Q

Standard CAS: 118499-70-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118499-70-0
Multi CAS
Yes
Molecular Formula
C12H19ClN2O
Molecular Weight
242.740000
Exact Mass
242.118591
SMILES
C1CCC2=C(C1)C(=C3CCCC3=N2)N.O.Cl
InChI
InChI=1S/C12H16N2.ClH.H2O/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12;;/h1-7H2,(H2,13,14);1H;1H2
InChIKey
SBTIBNSPYUUNGA-UHFFFAOYSA-N
Synonyms
Ipidacrine hydrochloride hydrate Ipidacrine hydrochloride monohydrate UNII-OV96AIK79Q OV96AIK79Q Ipidacrine hydrochloride hydrate [JAN]

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.58
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.18
TPSA
70.41

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
1.63
Consensus LogP
1.57
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-3.04

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Acute Toxic
Signal
Warning Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264+P265, P271, P280, P304+P340, P305+P354+P338, P317, P319, P403+P233, P405, and P501 P261, P264, P264+P265, P270, P271, P280, P301+P316, 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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