Home Cart 0 Sign in  

[ CAS No. 1941-30-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1941-30-6
Chemical Structure| 1941-30-6
Structure of 1941-30-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1941-30-6 ]

Related Doc. of [ 1941-30-6 ]

Alternatived Products of [ 1941-30-6 ]

Product Details of [ 1941-30-6 ]

CAS No. :1941-30-6 MDL No. :MFCD00011840
Formula : C12H28BrN Boiling Point : -
Linear Structure Formula :- InChI Key :BGQMOFGZRJUORO-UHFFFAOYSA-M
M.W : 266.26 Pubchem ID :74745
Synonyms :
Tetrapropylammonium bromide

Calculated chemistry of [ 1941-30-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 8
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.1
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.88
Log Po/w (XLOGP3) : 4.83
Log Po/w (WLOGP) : 0.45
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 1.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.01
Solubility : 0.0263 mg/ml ; 0.0000987 mol/l
Class : Moderately soluble
Log S (Ali) : -4.56
Solubility : 0.00728 mg/ml ; 0.0000273 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.72
Solubility : 0.00503 mg/ml ; 0.0000189 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.43

Safety of [ 1941-30-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1941-30-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 1941-30-6 ]
  • Downstream synthetic route of [ 1941-30-6 ]

[ 1941-30-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1941-30-6 ]
  • [ 110-83-8 ]
  • [ 5401-62-7 ]
  • [ 1521-51-3 ]
Reference: [1] Journal of the American Chemical Society, 2011, vol. 133, # 6, p. 1832 - 1848
  • 2
  • [ 102-69-2 ]
  • [ 106-94-5 ]
  • [ 1941-30-6 ]
Reference: [1] Journal of pharmaceutical sciences, 1966, vol. 55, # 4, p. 414 - 417
[2] Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 1989, vol. 85, # 9, p. 2669 - 2674
[3] Dalton Transactions, 2015, vol. 44, # 38, p. 16680 - 16683
[4] Australian Journal of Chemistry, 2018, vol. 71, # 6, p. 435 - 441
  • 3
  • [ 106-94-5 ]
  • [ 1941-30-6 ]
Reference: [1] Patent: US4931593, 1990, A,
[2] Patent: US4931593, 1990, A,
[3] Patent: US4931593, 1990, A,
  • 4
  • [ 1392488-20-8 ]
  • [ 100-39-0 ]
  • [ 946-80-5 ]
  • [ 1941-30-6 ]
  • [ 108-95-2 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 32, p. 13415 - 13429
Same Skeleton Products
Historical Records

Similar Product of
[ 1941-30-6 ]

Chemical Structure| 287476-16-8

A1524455[ 287476-16-8 ]

Tetrapropylammonium-N-15N bromide

Reason: Stable Isotope