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[ CAS No. 39987-25-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 39987-25-2
Chemical Structure| 39987-25-2
Structure of 39987-25-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 39987-25-2 ]

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Product Details of [ 39987-25-2 ]

CAS No. :39987-25-2 MDL No. :MFCD00216724
Formula : C6H12ClNO4 Boiling Point : No data available
Linear Structure Formula :NH(CH2CO2CH3)2·HCl InChI Key :IIWYYIACSUPJCN-UHFFFAOYSA-N
M.W : 197.62 Pubchem ID :2727727
Synonyms :

Calculated chemistry of [ 39987-25-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.29
TPSA : 64.63 ?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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : -0.28
Log Po/w (MLOGP) : -0.23
Log Po/w (SILICOS-IT) : -0.3
Consensus Log Po/w : -0.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.95
Solubility : 22.4 mg/ml ; 0.113 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 8.53 mg/ml ; 0.0432 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.88
Solubility : 25.8 mg/ml ; 0.131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 39987-25-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39987-25-2 ]

* 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 [ 39987-25-2 ]

[ 39987-25-2 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 67-56-1 ]
  • [ 628-87-5 ]
  • [ 39987-25-2 ]
  • 2
  • [ 123-75-1 ]
  • [ 39987-25-2 ]
  • [ 111605-86-8 ]
  • 3
  • [ 4857-04-9 ]
  • [ 39987-25-2 ]
  • [ 89218-91-7 ]
  • 4
  • [ 4760-35-4 ]
  • [ 39987-25-2 ]
  • [ 89218-98-4 ]
  • 5
  • [ 72998-92-6 ]
  • [ 39987-25-2 ]
  • [Carboxymethyl-(5,6-dimethyl-1H-benzoimidazol-2-ylmethyl)-amino]-acetic acid [ No CAS ]
  • 6
  • [ 39811-03-5 ]
  • [ 39987-25-2 ]
  • [Carboxymethyl-(5,6-dichloro-1H-benzoimidazol-2-ylmethyl)-amino]-acetic acid [ No CAS ]
  • 7
  • [ 14625-39-9 ]
  • [ 39987-25-2 ]
  • [Carboxymethyl-(5-nitro-1H-benzoimidazol-2-ylmethyl)-amino]-acetic acid [ No CAS ]
  • 8
  • [ 7192-00-9 ]
  • [ 39987-25-2 ]
  • [(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-carboxymethyl-amino]-acetic acid [ No CAS ]
  • 9
  • [ 13122-90-2 ]
  • [ 39987-25-2 ]
  • [ 143674-08-2 ]
  • 10
  • [ 39987-25-2 ]
  • 2-Chloromethyl-1-phenethyl-1H-benzoimidazole [ No CAS ]
  • [Carboxymethyl-(1-phenethyl-1H-benzoimidazol-2-ylmethyl)-amino]-acetic acid [ No CAS ]
  • 11
  • [ 39987-25-2 ]
  • [ 89218-88-2 ]
  • [Carboxymethyl-(5-iodo-1H-benzoimidazol-2-ylmethyl)-amino]-acetic acid [ No CAS ]
  • 12
  • [ 39987-25-2 ]
  • [ 80567-68-6 ]
  • [Carboxymethyl-(5-methyl-1H-benzoimidazol-2-ylmethyl)-amino]-acetic acid [ No CAS ]
  • 13
  • [ 39987-25-2 ]
  • [ 1740-88-1 ]
  • [(5-Bromo-1H-benzoimidazol-2-ylmethyl)-carboxymethyl-amino]-acetic acid [ No CAS ]
  • 14
  • [ 39987-25-2 ]
  • [ 20443-38-3 ]
  • [Carboxymethyl-(5-chloro-1H-benzoimidazol-2-ylmethyl)-amino]-acetic acid [ No CAS ]
  • 15
  • [ 39987-25-2 ]
  • [ 79-04-9 ]
  • [ 106817-57-6 ]
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