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[ CAS No. 1192-58-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1192-58-1
Chemical Structure| 1192-58-1
Chemical Structure| 1192-58-1
Structure of 1192-58-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1192-58-1 ]

CAS No. :1192-58-1 MDL No. :MFCD00003087
Formula : C6H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :OUKQTRFCDKSEPL-UHFFFAOYSA-N
M.W : 109.13 Pubchem ID :14504
Synonyms :

Calculated chemistry of [ 1192-58-1 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.08
TPSA : 22.0 Ų

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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.2
Solubility : 6.84 mg/ml ; 0.0627 mol/l
Class : Very soluble
Log S (Ali) : -0.49
Solubility : 35.3 mg/ml ; 0.323 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.05
Solubility : 9.66 mg/ml ; 0.0885 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1192-58-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1192-58-1 ]

* 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 [ 1192-58-1 ]
  • Downstream synthetic route of [ 1192-58-1 ]

[ 1192-58-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 498-62-4 ]
  • [ 1192-58-1 ]
  • [ 71637-34-8 ]
  • [ 173276-64-7 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 2, p. 394 - 399
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1995, # 21, p. 2669 - 2672
  • 2
  • [ 1192-58-1 ]
  • [ 67-56-1 ]
  • [ 37619-24-2 ]
Reference: [1] Chemical Science, 2016, vol. 7, # 7, p. 4428 - 4434
  • 3
  • [ 1192-58-1 ]
  • [ 69807-81-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 8, p. 1512 - 1522
[2] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 4, p. 930 - 935
[3] European Journal of Medicinal Chemistry, 2016, vol. 112, p. 217 - 230
  • 4
  • [ 626-55-1 ]
  • [ 1192-58-1 ]
  • [ 3614-77-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2009, vol. 351, # 11-12, p. 1977 - 1990
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