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[ CAS No. 1115-70-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1115-70-4
Chemical Structure| 1115-70-4
Structure of 1115-70-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1115-70-4 ]

CAS No. :1115-70-4 MDL No. :MFCD00012582
Formula : C4H12ClN5 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :165.62 Pubchem ID :-
Synonyms :
Metformin hydrochloride

Calculated chemistry of [ 1115-70-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 4.0
Molar Refractivity : 43.89
TPSA : 88.99 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) : -7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.26
Log Po/w (WLOGP) : -0.23
Log Po/w (MLOGP) : -0.55
Log Po/w (SILICOS-IT) : -1.85
Consensus Log Po/w : -0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.51
Solubility : 51.8 mg/ml ; 0.313 mol/l
Class : Very soluble
Log S (Ali) : -1.15
Solubility : 11.7 mg/ml ; 0.0708 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.17
Solubility : 244.0 mg/ml ; 1.47 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.11

Safety of [ 1115-70-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1115-70-4 ]

* 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 [ 1115-70-4 ]
  • Downstream synthetic route of [ 1115-70-4 ]

[ 1115-70-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 657-24-9 ]
  • [ 1115-70-4 ]
YieldReaction ConditionsOperation in experiment
76.4% With hydrogenchloride In water; acetone at 20℃; for 2 h; 500mg of metformin free base was dissolved in 3Om^ of acetone, and then 280"^ of concentrated hydrochloric acid was added, and stirred for 2 hours at room temperature. The resulting crystal was filtered and washed with acetone, and then <n="31"/>dried with heated air at 700C to obtain 490 mg of metformin hydrochloride (yield: 76.4percent).
Reference: [1] Patent: WO2008/93984, 2008, A1, . Location in patent: Page/Page column 29
  • 2
  • [ 506-59-2 ]
  • [ 127099-85-8 ]
  • [ 1115-70-4 ]
YieldReaction ConditionsOperation in experiment
94.8% at 140℃; for 3 h; Autoclave; Large scale Was charged into a 300 L autoclave100kg of dicyandiamide and 120kg of dimethylamine hydrochloride were added, and 300kg of cyclohexanol was added. The stirring speed was 45r / min, the vacuum degree of the reaction kettle was adjusted to 0.08MPa, heated to 140 and reacted for 3h. And the crude product is recrystallized with ethanol, filtered and dried to obtain metformin hydrochloride.
418.7 kg at 195 - 200℃; for 1 h; Large scale 1,000 Kg of diphenyl ether was charged into the reaction tank, and 250 kg of dimethylamine hydrochloride and 240 kg of dicyandiamide were uniformly added thereto while stirring.After the feeding is completed, the temperature of the reaction tank is raised to 195-200°C, and the temperature is maintained for 1 hour. Insulation is completed, slowly cooled to about 50 °C and filtered, washed twice with isoamyl alcohol 250Kg at 100 °C, and dried at 130-135 °C.The crude product was recrystallized with 95percent ethanol, the amount of ethanol was about 3 times that of the crude product, and the mixture was stirred and heated to reflux so that the crude product was completely dissolved, naturally cooled to room temperature, and allowed to stand for 5 hours.White needle-like crystals were precipitated, filtered, and dried at 100°C for 12 hours to obtain 418.7 kg of metformin hydrochloride, a purity of 99.79percent, and a dicyandiamide content of less than 0.005percent (a Pharmacopoeia limit of ≤ 0.04).
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1988, vol. 24, # 5, p. 994 - 998[2] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 5, p. 1100 - 1105
[3] Patent: CN105481726, 2016, A, . Location in patent: Paragraph 0010; 0011
[4] Journal of the Chemical Society, 1922, vol. 121, p. 1793
[5] Chemische Berichte, 1929, vol. 62, p. 1394
[6] European Journal of Medicinal Chemistry, 1993, vol. 28, # 2, p. 149 - 158
[7] Patent: WO2010/146604, 2010, A2, . Location in patent: Page/Page column 8
[8] Patent: US2011/21634, 2011, A1, . Location in patent: Page/Page column 3-4
[9] Patent: CN107778202, 2018, A, . Location in patent: Paragraph 0012-0013; 0014-0015; 0016-0017; 0018-0019
  • 3
  • [ 127099-85-8 ]
  • [ 506-59-2 ]
  • [ 1115-70-4 ]
YieldReaction ConditionsOperation in experiment
1.9 kg for 22 h; Reflux; Large scale 1 Kg of 2-cyanoguanidine and 1.15 Kg of Dimethyl amine hydrochloride were added to 2 Kg of n-butanol in a 5 L glass flask. The flask was equipped withcooling water condenser and the flask was allowed to reflux for 22 h. The resulting reaction mass was cooled to ambient temperature, preferably 10-110°C and filtered. Dried the obtained solid at 50°75°C, to get Pure Metformin hydrochloride (1.9 Kg)
Reference: [1] Patent: WO2016/59507, 2016, A1, . Location in patent: Page/Page column 8
  • 4
  • [ 124-40-3 ]
  • [ 127099-85-8 ]
  • [ 1115-70-4 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1987, vol. 21, # 12, p. 892 - 894[2] Khimiko-Farmatsevticheskii Zhurnal, 1987, vol. 21, # 12, p. 1517 - 1518
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