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[ CAS No. 57044-25-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 57044-25-4
Chemical Structure| 57044-25-4
Structure of 57044-25-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 57044-25-4 ]

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Product Citations

Product Details of [ 57044-25-4 ]

CAS No. :57044-25-4 MDL No. :MFCD00074873
Formula : C3H6O2 Boiling Point : -
Linear Structure Formula :OHCH2CHCH2O InChI Key :CTKINSOISVBQLD-GSVOUGTGSA-N
M.W : 74.08 Pubchem ID :5460455
Synonyms :

Calculated chemistry of [ 57044-25-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 16.67
TPSA : 32.76 ?2

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) : -7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : -0.95
Log Po/w (WLOGP) : -0.62
Log Po/w (MLOGP) : -1.03
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : -0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.37
Solubility : 172.0 mg/ml ; 2.32 mol/l
Class : Highly soluble
Log S (Ali) : 0.75
Solubility : 413.0 mg/ml ; 5.58 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.36
Solubility : 171.0 mg/ml ; 2.31 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 57044-25-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P260-P270-P202-P210-P201-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P308+P311-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P311-P403+P233-P403+P235-P405 UN#:2810
Hazard Statements:H331-H302+H312-H315-H319-H361-H370-H373-H341-H350-H335-H227 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 57044-25-4 ]

* 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.

  • Downstream synthetic route of [ 57044-25-4 ]

[ 57044-25-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 30165-96-9 ]
  • [ 57044-25-4 ]
  • [ 69500-53-4 ]
  • 2
  • [ 65838-10-0 ]
  • [ 57044-25-4 ]
  • (2S)-3-{benzyl[(1R,2R)-2-(benzylamino)cyclohexyl]amino}propane-1,2-diol [ No CAS ]
  • 3
  • [ 65838-10-0 ]
  • [ 57044-25-4 ]
  • (2S)-3-{benzyl[(1R,2R)-2-{benzyl[(2S)-2,3-dihydroxypropyl]amino}cyclohexyl]amino}propane-1,2-diol [ No CAS ]
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