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[ CAS No. 109-01-3 ] {[proInfo.proName]}

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Chemical Structure| 109-01-3
Chemical Structure| 109-01-3
Structure of 109-01-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 109-01-3 ]

CAS No. :109-01-3 MDL No. :MFCD00005966
Formula : C5H12N2 Boiling Point : -
Linear Structure Formula :HN(C2H4)2NCH3 InChI Key :PVOAHINGSUIXLS-UHFFFAOYSA-N
M.W : 100.16 Pubchem ID :53167
Synonyms :

Calculated chemistry of [ 109-01-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.56
TPSA : 15.27 Ų

Pharmacokinetics

GI absorption : Low
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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : -0.39
Log Po/w (WLOGP) : -1.24
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.62
Consensus Log Po/w : 0.1

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 : 61.0 mg/ml ; 0.609 mol/l
Class : Very soluble
Log S (Ali) : 0.53
Solubility : 342.0 mg/ml ; 3.41 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.69
Solubility : 20.7 mg/ml ; 0.207 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 109-01-3 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P241-P242-P264-P270-P271-P272-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P370+P378-P403+P233-P501 UN#:2924
Hazard Statements:H225-H303-H312+H332-H314 Packing Group:
GHS Pictogram:

Applications of [ 109-01-3 ]

1-Methylpiperazine (CAS: 109-01-3) can be used in the preparation of Bosutinib (SKI-606) (CAS: 380843-75-4). Bosutinib, a small molecule that inhibits BCR-ABL and src tyrosine kinases, is utilized for treating chronic myelogenous leukemia.

Application In Synthesis of [ 109-01-3 ]

* 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 [ 109-01-3 ]
  • Downstream synthetic route of [ 109-01-3 ]

[ 109-01-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 109-01-3 ]
  • [ 100986-89-8 ]
  • [ 138199-71-0 ]
Reference: [1] Patent: US2003/130507, 2003, A1,
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