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CAS 1505484-82-1 Nemorexant molecular structure lightbox
CAS RN: 1505484-82-1

Nemorexant

  • Product code: SSC-060491
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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: 0.05g, 0.1g, 0.25g
  • 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 1505484-82-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 0 Out of Stock Hong Kong Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry

1505484-82-1 / [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone

Standard CAS: 1505484-82-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1505484-82-1
Multi CAS
No
Molecular Formula
C23H23ClN6O2
Molecular Weight
450.900000
Exact Mass
450.157102
SMILES
CC1=C(C=CC2=C1N=C(N2)[C@@]3(CCCN3C(=O)C4=C(C=CC(=C4)OC)N5N=CC=N5)C)Cl
InChI
InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1
InChIKey
NBGABHGMJVIVBW-QHCPKHFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
121.37
TPSA
88.93

LogP / Solubility

WLOGP
4.27
MLOGP
3.78
XLogP3
4.1
Consensus LogP
4.05
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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