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[ CAS No. 137730-67-7 ] {[proInfo.proName]}

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Chemical Structure| 137730-67-7
Chemical Structure| 137730-67-7
Structure of 137730-67-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 137730-67-7 ]

CAS No. :137730-67-7 MDL No. :MFCD01632538
Formula : C13H16ClN Boiling Point : -
Linear Structure Formula :- InChI Key :CNFMPMUITJAJKC-UHFFFAOYSA-N
M.W : 221.73 Pubchem ID :22509344
Synonyms :

Calculated chemistry of [ 137730-67-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.06
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0515 mg/ml ; 0.000232 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.111 mg/ml ; 0.0005 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0273 mg/ml ; 0.000123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.01

Safety of [ 137730-67-7 ]

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 [ 137730-67-7 ]

* 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 [ 137730-67-7 ]
  • Downstream synthetic route of [ 137730-67-7 ]

[ 137730-67-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 137419-24-0 ]
  • [ 137730-67-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 11, p. 2033 - 2039
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 21, p. 3919 - 3927
[3] Patent: US5693643, 1997, A,
[4] Patent: US5091387, 1992, A,
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