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[ CAS No. 444120-94-9 ] {[proInfo.proName]}

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Chemical Structure| 444120-94-9
Chemical Structure| 444120-94-9
Structure of 444120-94-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 444120-94-9 ]

CAS No. :444120-94-9 MDL No. :MFCD03412793
Formula : C11H15BClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IEFBTHROULVUAH-UHFFFAOYSA-N
M.W : 239.51 Pubchem ID :2794719
Synonyms :

Calculated chemistry of [ 444120-94-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.55
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.72
TPSA : 31.35 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 : Yes
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.12 mg/ml ; 0.000501 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.184 mg/ml ; 0.000767 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0136 mg/ml ; 0.0000566 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.91

Safety of [ 444120-94-9 ]

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 [ 444120-94-9 ]

* 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 [ 444120-94-9 ]
  • Downstream synthetic route of [ 444120-94-9 ]

[ 444120-94-9 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 444120-94-9 ]
  • [ 41288-96-4 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 6, p. 1417 - 1421
  • 2
  • [ 444120-94-9 ]
  • [ 41288-96-4 ]
  • [ 1693-83-0 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 48, p. 16342 - 16356
  • 3
  • [ 594-19-4 ]
  • [ 444120-94-9 ]
  • [ 70258-18-3 ]
  • [ 1693-83-0 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 48, p. 16342 - 16356
  • 4
  • [ 53939-30-3 ]
  • [ 76-09-5 ]
  • [ 444120-94-9 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 14, p. 2885 - 2890
  • 5
  • [ 76-09-5 ]
  • [ 444120-91-6 ]
  • [ 444120-94-9 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 6, p. 1346 - 1349
  • 6
  • [ 16110-09-1 ]
  • [ 76-09-5 ]
  • [ 444120-94-9 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 14, p. 2885 - 2890
  • 7
  • [ 69045-79-0 ]
  • [ 76-09-5 ]
  • [ 444120-94-9 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 14, p. 2885 - 2890
  • 8
  • [ 109-09-1 ]
  • [ 73183-34-3 ]
  • [ 444120-94-9 ]
  • [ 458532-84-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 37, p. 7318 - 7327
  • 9
  • [ 109-09-1 ]
  • [ 73183-34-3 ]
  • [ 444120-94-9 ]
  • [ 458532-84-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 37, p. 7318 - 7327
  • 10
  • [ 1072-97-5 ]
  • [ 444120-94-9 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 14, p. 2885 - 2890
  • 11
  • [ 20511-12-0 ]
  • [ 444120-94-9 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 14, p. 2885 - 2890
  • 12
  • [ 109-09-1 ]
  • [ 73183-34-3 ]
  • [ 444120-94-9 ]
  • [ 458532-84-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 37, p. 7318 - 7327
  • 13
  • [ 109-09-1 ]
  • [ 73183-34-3 ]
  • [ 444120-94-9 ]
  • [ 458532-84-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 37, p. 7318 - 7327
  • 14
  • [ 74-89-5 ]
  • [ 444120-94-9 ]
  • [ 1005009-98-2 ]
Reference: [1] Patent: WO2012/167423, 2012, A1, . Location in patent: Page/Page column 35
[2] Patent: US2014/121200, 2014, A1, . Location in patent: Paragraph 0160; 0161
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