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CAS 140-72-7 Hexadecylpyridinium Bromide Hydrate molecular structure lightbox
CAS RN: 140-72-7

Hexadecylpyridinium Bromide Hydrate

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250926 100g In stock Inquiry
Batchno.20260411 2.5kg Out of stock Inquiry
Batchno.20250701 25g In stock Inquiry
Batchno.20250611 500g In stock Inquiry
Batchno.20250710 5g In stock Inquiry
  • Product code: SSC-050470
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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: 100g
  • Available purity: 90%
  • 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 140-72-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g 90% 0 Out of Stock Hong Kong Inquiry

140-72-7 / 1-hexadecylpyridin-1-ium bromide

Standard CAS: 140-72-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
140-72-7
Multi CAS
No
Molecular Formula
C21H38BrN
Molecular Weight
384.400000
Exact Mass
383.218760
SMILES
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Br-]
InChI
InChI=1S/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1
InChIKey
DVBJBNKEBPCGSY-UHFFFAOYSA-M

Physical Properties

Melting Point
64.5 °C
Physical Description
Cream-colored solid; [HSDB] White powder
Appearance
Cream-colored, waxy solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
15
H-bond acceptors
1
Molar refractivity
96.95
TPSA
3.88

LogP / Solubility

WLOGP
3.46
MLOGP
3.07
XLogP3
3.46
Consensus LogP
3.33
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H302 (96.1%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H330 (84.3%): Fatal if inhaled [Danger Acute toxicity, inhalation] H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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