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[ CAS No. 44902-01-4 ] {[proInfo.proName]}

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Chemical Structure| 44902-01-4
Chemical Structure| 44902-01-4
Structure of 44902-01-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 44902-01-4 ]

CAS No. :44902-01-4 MDL No. :MFCD08275758
Formula : C7H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RDFMDVXONNIGBC-ZCFIWIBFSA-N
M.W : 145.20 Pubchem ID :5312964
Synonyms :

Calculated chemistry of [ 44902-01-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.24
TPSA : 63.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : -1.0
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : -1.47
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 0.08

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.22
Solubility : 241.0 mg/ml ; 1.66 mol/l
Class : Highly soluble
Log S (Ali) : 0.16
Solubility : 208.0 mg/ml ; 1.43 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.93
Solubility : 17.2 mg/ml ; 0.118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 44902-01-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 44902-01-4 ]

* 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 [ 44902-01-4 ]

[ 44902-01-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 44902-01-4 ]
  • [ 52437-20-4 ]
  • 2
  • [ 44902-01-4 ]
  • [ 108-24-7 ]
  • [ 897044-65-4 ]
  • 3
  • [ 44902-01-4 ]
  • phenylmagnesium bromide [ No CAS ]
  • (+)-Diphenyl-1,1-amino-2-heptanol-1 [ No CAS ]
  • 4
  • 2-Formylamino-heptanoic acid [ No CAS ]
  • [ 44902-01-4 ]
  • [ 44902-02-5 ]
  • 5
  • (R)-2-Formylamino-heptanoic acid [ No CAS ]
  • [ 44902-01-4 ]
  • 6
  • (R)-2-<(benzyloxycarbonyl)amino>heptanoic Acid [ No CAS ]
  • [ 44902-01-4 ]
  • 7
  • (<i>R</i>)-2-<2-chloro-acetylamino>-heptanoic acid [ No CAS ]
  • [ 44902-01-4 ]
  • 8
  • 2-Amino-heptanoic acid isobutyl ester; compound with toluene-4-sulfonic acid [ No CAS ]
  • [ 44902-01-4 ]
  • [ 44902-02-5 ]
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