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[ CAS No. 1420271-08-4 ] {[proInfo.proName]}

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Chemical Structure| 1420271-08-4
Chemical Structure| 1420271-08-4
Structure of 1420271-08-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1420271-08-4 ]

CAS No. :1420271-08-4 MDL No. :MFCD21607345
Formula : C6H12ClN Boiling Point : -
Linear Structure Formula :- InChI Key :OOGSZIVCFBCPFX-UHFFFAOYSA-N
M.W : 133.62 Pubchem ID :71741940
Synonyms :

Calculated chemistry of [ 1420271-08-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.15
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.16 mg/ml ; 0.0237 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 5.56 mg/ml ; 0.0416 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.5
Solubility : 4.26 mg/ml ; 0.0319 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 1420271-08-4 ]

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

Application In Synthesis of [ 1420271-08-4 ]

* 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.

  • Upstream synthesis route of [ 1420271-08-4 ]
  • Downstream synthetic route of [ 1420271-08-4 ]

[ 1420271-08-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 5445-51-2 ]
  • [ 1420271-08-4 ]
Reference: [1] Patent: CN103635456, 2016, B,
  • 2
  • [ 4415-73-0 ]
  • [ 1420271-08-4 ]
Reference: [1] Patent: CN103635456, 2016, B,
  • 3
  • [ 64936-58-9 ]
  • [ 1420271-08-4 ]
Reference: [1] Patent: CN103635456, 2016, B,
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