[email protected]
CAS 109911-77-5 4-Dimethylamino-1-neopentylpyridinium Chloride molecular structure lightbox
CAS RN: 109911-77-5

4-Dimethylamino-1-neopentylpyridinium Chloride

  • Product code: SSC-011185
GET A QUOTE
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: 1g
  • Available purity: 0
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 109911-77-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 0 0 Out of Stock Shanghai Inquiry

109911-77-5 / 1-(2,2-dimethylpropyl)-N,N-dimethylpyridin-1-ium-4-amine chloride

4-(dimethylamino)-1-(2,2-dimethylpropyl)pyridin-1-ium chloride | DTXSID70570205 | RefChem:1070089

Standard CAS: 109911-77-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
109911-77-5
Multi CAS
Yes
Molecular Formula
C12H21ClN2
Molecular Weight
228.760000
Exact Mass
228.139326
SMILES
CC(C)(C)C[N+]1=CC=C(C=C1)N(C)C.[Cl-]
InChI
InChI=1S/C12H21N2.ClH/c1-12(2,3)10-14-8-6-11(7-9-14)13(4)5;/h6-9H,10H2,1-5H3;1H/q+1;/p-1
InChIKey
OTCQGJASYOVVCB-UHFFFAOYSA-M
Synonyms
4-(dimethylamino)-1-(2,2-dimethylpropyl)pyridin-1-ium chloride DTXSID70570205 RefChem:1070089 DTXCID20520977 4-Dimethylamino-1-neopentylpyridinium Chloride

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
60.42
TPSA
7.12

LogP / Solubility

WLOGP
-0.91
MLOGP
-0.8
XLogP3
-0.91
Consensus LogP
-0.87
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.78
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.63
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)
-4.76

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us