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CAS 1172854-54-4 NS-3-008（HCl） molecular structure lightbox
CAS RN: 1172854-54-4

NS-3-008（HCl）

Product Availability

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250308 100mg In stock Shenzhen Inquiry
Batchno.20260615 10mg In stock Shanghai Inquiry
Batchno.20260226 1mg In stock Shanghai Inquiry
Batchno.20250527 25mg Out of stock Inquiry
Batchno.20260206 50mg In stock Shenzhen Inquiry
Batchno.20251223 5mg In stock Shanghai Inquiry
  • Product code: SSC-017149
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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: 0.1g
  • 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 1172854-54-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

1172854-54-4 / 2-benzyl-1-hexylguanidine;hydrochloride

NS-3-008 hydrochloride | NS-3-008 hcl | 1-Benzyl-3-hexylguanidine hydrochloride

Standard CAS: 1172854-54-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1172854-54-4
Multi CAS
No
Molecular Formula
C14H24ClN3
Molecular Weight
269.810000
Exact Mass
269.165876
SMILES
CCCCCCNC(=NCC1=CC=CC=C1)N.Cl
InChI
InChI=1S/C14H23N3.ClH/c1-2-3-4-8-11-16-14(15)17-12-13-9-6-5-7-10-13;/h5-7,9-10H,2-4,8,11-12H2,1H3,(H3,15,16,17);1H
InChIKey
UMIOAATZOCKZTH-UHFFFAOYSA-N
Synonyms
NS-3-008 hydrochloride NS-3-008 hcl 1-Benzyl-3-hexylguanidine hydrochloride 1-Benzyl-3-hexylguanidinehydrochloride NS-3-008 (hydrochloride)

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
2
Molar refractivity
81.16
TPSA
50.41

LogP / Solubility

WLOGP
3.09
MLOGP
2.73
XLogP3
3.09
Consensus LogP
2.97
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
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)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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