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CAS 105637-50-1 ML-9 HYDROCHLORIDE molecular structure lightbox
CAS RN: 105637-50-1

ML-9 HYDROCHLORIDE

Product Availability

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250313 100mg / 250mg Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250205 100mg In stock Shanghai Inquiry
Batchno.20260317 1g Out of stock Inquiry
Batchno.20251206 1mg In stock Shanghai, Wuhan Inquiry
Batchno.20260522 250mg In stock Shanghai Inquiry
Batchno.20250321 50mg In stock Shanghai Inquiry
  • Product code: SSC-007351
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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: 0.25g
  • 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 105637-50-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

105637-50-1 / 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane;hydrochloride

DTXSID60147228 | 1H-1,4-Diazepine, 1-((5-chloro-1-naphthalenyl)sulfonyl)hexahydro-, monohydrochloride | RefChem:1057730

Standard CAS: 105637-50-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105637-50-1
Multi CAS
No
Molecular Formula
C15H18Cl2N2O2S
Molecular Weight
361.300000
Exact Mass
360.046604
SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3Cl.Cl
InChI
InChI=1S/C15H17ClN2O2S.ClH/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18;/h1-2,4-7,17H,3,8-11H2;1H
InChIKey
ZNRYCIVTNLZOGI-UHFFFAOYSA-N
Synonyms
DTXSID60147228 1H-1,4-Diazepine, 1-((5-chloro-1-naphthalenyl)sulfonyl)hexahydro-, monohydrochloride RefChem:1057730 DTXCID4069719 ML-9

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.45
TPSA
49.41

LogP / Solubility

WLOGP
2.9
MLOGP
2.57
XLogP3
2.9
Consensus LogP
2.79
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

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

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