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[ CAS No. 541-15-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 541-15-1
Chemical Structure| 541-15-1
Structure of 541-15-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 541-15-1 ]

CAS No. :541-15-1 MDL No. :MFCD00038747
Formula : C7H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PHIQHXFUZVPYII-ZCFIWIBFSA-N
M.W : 161.20 Pubchem ID :10917
Synonyms :
(R)-Carnitine;Levocarnitine;Carnitine;ST-198;L-Cartin;Carnitor;R-Carnitine;(–)-Carnitine

Calculated chemistry of [ 541-15-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.13
TPSA : 60.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.37
Log Po/w (XLOGP3) : -0.84
Log Po/w (WLOGP) : -1.81
Log Po/w (MLOGP) : -3.79
Log Po/w (SILICOS-IT) : -0.8
Consensus Log Po/w : -1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.05
Solubility : 145.0 mg/ml ; 0.899 mol/l
Class : Very soluble
Log S (Ali) : 0.05
Solubility : 182.0 mg/ml ; 1.13 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.74
Solubility : 29.1 mg/ml ; 0.18 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 541-15-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 541-15-1 ]

* 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 [ 541-15-1 ]
  • Downstream synthetic route of [ 541-15-1 ]

[ 541-15-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 541-15-1 ]
  • [ 6645-46-1 ]
Reference: [1] Patent: WO2017/195031, 2017, A1, . Location in patent: Page/Page column 12; 13
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