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[ CAS No. 1313584-92-7 ] {[proInfo.proName]}

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Chemical Structure| 1313584-92-7
Chemical Structure| 1313584-92-7
Structure of 1313584-92-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1313584-92-7 ]

CAS No. :1313584-92-7 MDL No. :MFCD13191722
Formula : C5H12ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NBGXGDBTUJNTKJ-JEDNCBNOSA-N
M.W : 153.61 Pubchem ID :53483542
Synonyms :

Calculated chemistry of [ 1313584-92-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.96
TPSA : 41.49 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) : -7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.39
Log Po/w (WLOGP) : -0.61
Log Po/w (MLOGP) : -0.67
Log Po/w (SILICOS-IT) : 0.43
Consensus Log Po/w : -0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.48
Solubility : 50.8 mg/ml ; 0.331 mol/l
Class : Very soluble
Log S (Ali) : -0.02
Solubility : 147.0 mg/ml ; 0.96 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.33
Solubility : 72.3 mg/ml ; 0.471 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 1313584-92-7 ]

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

Application In Synthesis of [ 1313584-92-7 ]

* 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 [ 1313584-92-7 ]
  • Downstream synthetic route of [ 1313584-92-7 ]

[ 1313584-92-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 135065-76-8 ]
  • [ 1313584-92-7 ]
Reference: [1] Patent: WO2018/137619, 2018, A1, . Location in patent: Page/Page column 52
[2] Patent: WO2018/137573, 2018, A1, . Location in patent: Paragraph 44
  • 2
  • [ 1313484-80-8 ]
  • [ 1313584-92-7 ]
Reference: [1] European Journal of Organic Chemistry, 2011, # 17, p. 3156 - 3164
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