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CAS 112400-86-9 1-Butyl-4-methylpyridinium Chloride molecular structure lightbox
CAS RN: 112400-86-9

1-Butyl-4-methylpyridinium Chloride

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260608 100g In stock Shandong Inquiry
Batchno.20260304 25g In stock Guangdong Inquiry
Batchno.20250310 5g In stock Shanghai, Shandong, Guangdong Inquiry
  • Product code: SSC-012847
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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: ＞97%
  • 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 112400-86-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

112400-86-9 / 1-butyl-4-methylpyridin-1-ium chloride

1-Butyl-4-methylpyridinium chloride | N-Butyl-4-methylpyridinium chloride | 1-Butyl-4-picolinium chloride

Standard CAS: 112400-86-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112400-86-9
Multi CAS
No
Molecular Formula
C10H16ClN
Molecular Weight
185.690000
Exact Mass
185.097127
SMILES
CCCC[N+]1=CC=C(C=C1)C.[Cl-]
InChI
InChI=1S/C10H16N.ClH/c1-3-4-7-11-8-5-10(2)6-9-11;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKey
YTSDTJNDMGOTFN-UHFFFAOYSA-M
Synonyms
1-Butyl-4-methylpyridinium chloride N-Butyl-4-methylpyridinium chloride 1-Butyl-4-picolinium chloride UNII-V4ZM1NC0YI V4ZM1NC0YI

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
46.28
TPSA
3.88

LogP / Solubility

WLOGP
-0.91
MLOGP
-0.81
XLogP3
-0.91
Consensus LogP
-0.88
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.42
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.47
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.5

Drug-likeness / Medicinal Chemistry

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

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] H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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