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[ CAS No. 2556-73-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2556-73-2
Chemical Structure| 2556-73-2
Chemical Structure| 2556-73-2
Structure of 2556-73-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2556-73-2 ]

CAS No. :2556-73-2 MDL No. :MFCD00003263
Formula : C7H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :ZWXPDGCFMMFNRW-UHFFFAOYSA-N
M.W : 127.18 Pubchem ID :17369
Synonyms :

Calculated chemistry of [ 2556-73-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.66
TPSA : 20.31 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) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 0.17
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.74
Solubility : 23.4 mg/ml ; 0.184 mol/l
Class : Very soluble
Log S (Ali) : -0.15
Solubility : 89.2 mg/ml ; 0.701 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.12
Solubility : 9.67 mg/ml ; 0.076 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 2556-73-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2556-73-2 ]

* 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.

  • Upstream synthesis route of [ 2556-73-2 ]
  • Downstream synthetic route of [ 2556-73-2 ]

[ 2556-73-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 105-60-2 ]
  • [ 77-78-1 ]
  • [ 2525-16-8 ]
  • [ 2556-73-2 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 2115,2116[2] Org.Synth.Coll.Vol., 1963, vol. IV, p. 588
  • 2
  • [ 2556-73-2 ]
  • [ 36343-05-2 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 2095
  • 3
  • [ 2556-73-2 ]
  • [ 59263-76-2 ]
Reference: [1] European Journal of Medicinal Chemistry, 1980, vol. 15, # 4, p. 375 - 385
[2] European Journal of Medicinal Chemistry, 1980, vol. 15, # 4, p. 375 - 385
[3] European Journal of Medicinal Chemistry, 1980, vol. 15, # 4, p. 375 - 385
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