Home Cart 0 Sign in  

[ CAS No. 6249-56-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6249-56-5
Chemical Structure| 6249-56-5
Structure of 6249-56-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 6249-56-5 ]

Related Doc. of [ 6249-56-5 ]

Alternatived Products of [ 6249-56-5 ]

Product Details of [ 6249-56-5 ]

CAS No. :6249-56-5 MDL No. :MFCD00011905
Formula : C7H16ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GNRKTORAJTTYIW-UHFFFAOYSA-N
M.W : 181.66 Pubchem ID :22620
Synonyms :
Actinine chloride;γ-Butyrobetaine chloride;γBB hydrochloride;γ-Butyrobetaine hydrochloride;Deoxycarnitine chloride

Calculated chemistry of [ 6249-56-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.76
TPSA : 37.3 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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.08
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : -2.44
Log Po/w (MLOGP) : -2.6
Log Po/w (SILICOS-IT) : -0.11
Consensus Log Po/w : -1.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.29
Solubility : 9.22 mg/ml ; 0.0508 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 8.9 mg/ml ; 0.049 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.66
Solubility : 3.95 mg/ml ; 0.0217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 6249-56-5 ]

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 [ 6249-56-5 ]

* 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 [ 6249-56-5 ]
  • Downstream synthetic route of [ 6249-56-5 ]

[ 6249-56-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 51963-62-3 ]
  • [ 6249-56-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2008, vol. 47, # 13, p. 2475 - 2479
  • 2
  • [ 56-12-2 ]
  • [ 74-88-4 ]
  • [ 6249-56-5 ]
Reference: [1] Analytical Chemistry, 2008, vol. 80, # 23, p. 9298 - 9309
[2] Angewandte Chemie - International Edition, 2016, vol. 55, # 47, p. 14842 - 14846[3] Angew. Chem., 2016, vol. 128, # 47, p. 15063 - 15068,6
[4] Analytical Chemistry, 2006, vol. 78, # 12, p. 4175 - 4183
  • 3
  • [ 3153-37-5 ]
  • [ 75-50-3 ]
  • [ 6249-56-5 ]
Reference: [1] Organometallics, 2010, vol. 29, # 11, p. 2521 - 2532
  • 4
  • [ 872-50-4 ]
  • [ 6249-56-5 ]
Reference: [1] Synthesis, 1981, # 6, p. 468 - 469
  • 5
  • [ 69954-66-1 ]
  • [ 6249-56-5 ]
Reference: [1] Synthesis, 1981, # 6, p. 468 - 469
  • 6
  • [ 3153-36-4 ]
  • [ 75-50-3 ]
  • [ 6249-56-5 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 4, p. 1334 - 1338
  • 7
  • [ 693-11-8 ]
  • [ 6257-10-9 ]
  • [ 6249-56-5 ]
Reference: [1] Synthesis, 1981, # 6, p. 468 - 469
  • 8
  • [ 627-00-9 ]
  • [ 75-50-3 ]
  • [ 6249-56-5 ]
Reference: [1] Journal of Molecular Structure, 2001, vol. 563-564, p. 555 - 564
Same Skeleton Products
Historical Records