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CAS 120014-30-4 5,6-Dimethoxy-2-(piperidin-4-yl)methylindan-1-one molecular structure lightbox
CAS RN: 120014-30-4

5,6-Dimethoxy-2-(piperidin-4-yl)methylindan-1-one

  • Product code: SSC-020829
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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: 25g
  • 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 120014-30-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

120014-30-4 / 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one

5,6-Dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one | Desbenzyl donepezil | 1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-(4-piperidinylmethyl)-

Standard CAS: 120014-30-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
120014-30-4
Multi CAS
Yes
Molecular Formula
C17H23NO3
Molecular Weight
289.400000
Exact Mass
289.167794
SMILES
COC1=C(C=C2C(=C1)CC(C2=O)CC3CCNCC3)OC
InChI
InChI=1S/C17H23NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h9-11,13,18H,3-8H2,1-2H3
InChIKey
PGBZORAISITZTF-UHFFFAOYSA-N
Synonyms
5,6-Dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one Desbenzyl donepezil 1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-(4-piperidinylmethyl)- 5,6-dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one D84X9FAD1Y

Physical Properties

Melting Point
84.7 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.28
TPSA
47.56

LogP / Solubility

WLOGP
2.45
MLOGP
2.17
XLogP3
2.3
Consensus LogP
2.31
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly 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)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 P264, P270, P301+P317, P330, and P501

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