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[ CAS No. 6020-87-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6020-87-7
Chemical Structure| 6020-87-7
Structure of 6020-87-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6020-87-7 ]

CAS No. :6020-87-7 MDL No. :MFCD00071582
Formula : C4H11N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MEJYXFHCRXAUIL-UHFFFAOYSA-N
M.W : 149.15 Pubchem ID :80116
Synonyms :
Creatine monohydrate

Calculated chemistry of [ 6020-87-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 35.36
TPSA : 99.64 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) : -8.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.17
Log Po/w (XLOGP3) : -1.64
Log Po/w (WLOGP) : -1.17
Log Po/w (MLOGP) : -1.78
Log Po/w (SILICOS-IT) : -1.81
Consensus Log Po/w : -1.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.47
Solubility : 437.0 mg/ml ; 2.93 mol/l
Class : Highly soluble
Log S (Ali) : 0.06
Solubility : 171.0 mg/ml ; 1.14 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.92
Solubility : 1240.0 mg/ml ; 8.3 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 6020-87-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6020-87-7 ]

* 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 [ 6020-87-7 ]
  • Downstream synthetic route of [ 6020-87-7 ]

[ 6020-87-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 107-97-1 ]
  • [ 7404-50-4 ]
  • [ 6020-87-7 ]
YieldReaction ConditionsOperation in experiment
80% at 60℃; for 3 h; 196 g (2.2 moles) of N-methylglycine was dissolved in 360 g of water, heated to 80C, and the hot solution was quickly added to the above S-carboxymethylisothiourea aqueous solution to keep the temperature of the reaction system at not lower than 60 ° C. The reaction was stirred for 3 hours. The heating was stopped. The system was cooled to 0-5 ° C in an ice-water bath. The filter cake was washed with a small amount of absolute ethanol and dried to give 238 g of white crystals, melting at 294 ° C. Acid, yield 80percent.The filtrate was extracted four times with 300 ml of chloroform, and the extracts were combined. The chloroform was recovered at normal pressure and the residue was distilled under reduced pressure (vacuum 0.098 MPa). The fractions were collected at 104-106 ° C to give 156 g of thioglycolic acid in a yield of 85percent, and 156 g
Reference: [1] Patent: CN105777594, 2016, A, . Location in patent: Paragraph 0025; 0026
  • 2
  • [ 420-04-2 ]
  • [ 4316-73-8 ]
  • [ 6020-87-7 ]
Reference: [1] Patent: US5719319, 1998, A,
[2] Patent: CN104086461, 2016, B, . Location in patent: Paragraph 0014; 0041; 0042
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