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[ CAS No. 1603-41-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 1603-41-4
Chemical Structure| 1603-41-4
Structure of 1603-41-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1603-41-4 ]

CAS No. :1603-41-4 MDL No. :MFCD00006328
Formula : C6H8N2 Boiling Point : -
Linear Structure Formula :(CH3)C5H3N(NH2) InChI Key :CMBSSVKZOPZBKW-UHFFFAOYSA-N
M.W : 108.14 Pubchem ID :15348
Synonyms :

Calculated chemistry of [ 1603-41-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.61
TPSA : 38.91 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 2.12 mg/ml ; 0.0196 mol/l
Class : Very soluble
Log S (Ali) : -1.43
Solubility : 4.05 mg/ml ; 0.0374 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.99
Solubility : 1.11 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 1603-41-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P311 UN#:2811
Hazard Statements:H301+H311+H331-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1603-41-4 ]

* 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 [ 1603-41-4 ]
  • Downstream synthetic route of [ 1603-41-4 ]

[ 1603-41-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1603-41-4 ]
  • [ 1074-38-0 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 13, p. 4611 - 4614
[2] Advanced Synthesis and Catalysis, 1997, vol. 339, # 4, p. 335 - 339
[3] Journal of the American Chemical Society, 1951, vol. 73, p. 494
[4] Organic Letters, 2012, vol. 14, # 21, p. 5618 - 5620
  • 2
  • [ 1603-41-4 ]
  • [ 824-52-2 ]
Reference: [1] Patent: CN107056781, 2017, A,
  • 3
  • [ 1603-41-4 ]
  • [ 205744-17-8 ]
Reference: [1] Journal of Fluorine Chemistry, 2005, vol. 126, # 3, p. 345 - 348
  • 4
  • [ 1603-41-4 ]
  • [ 663619-89-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 13, p. 3796 - 3808
  • 5
  • [ 1603-41-4 ]
  • [ 1023814-35-8 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 13, p. 3460 - 3463
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