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[ CAS No. 82485-84-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 82485-84-5
Chemical Structure| 82485-84-5
Chemical Structure| 82485-84-5
Structure of 82485-84-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 82485-84-5 ]

CAS No. :82485-84-5 MDL No. :MFCD01567107
Formula : C8H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IHGSJUGRPUIDRO-UHFFFAOYSA-N
M.W : 187.62 Pubchem ID :599119
Synonyms :

Calculated chemistry of [ 82485-84-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.84
TPSA : 44.48 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.779 mg/ml ; 0.00415 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.812 mg/ml ; 0.00433 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.23 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 82485-84-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 82485-84-5 ]

* 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 [ 82485-84-5 ]
  • Downstream synthetic route of [ 82485-84-5 ]

[ 82485-84-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 82485-84-5 ]
  • [ 7051-16-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982, p. 1095 - 1098
  • 2
  • [ 67-56-1 ]
  • [ 637-62-7 ]
  • [ 6480-66-6 ]
  • [ 82485-84-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 11, p. 2816 - 2825
[2] Synthesis, 2011, # 7, p. 1045 - 1054
  • 3
  • [ 108-95-2 ]
  • [ 6480-66-6 ]
  • [ 82485-84-5 ]
Reference: [1] Synthesis, 2011, # 7, p. 1045 - 1054
  • 4
  • [ 67-56-1 ]
  • [ 637-62-7 ]
  • [ 6480-66-6 ]
  • [ 82485-84-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 11, p. 2816 - 2825
[2] Synthesis, 2011, # 7, p. 1045 - 1054
  • 5
  • [ 67-56-1 ]
  • [ 637-62-7 ]
  • [ 82485-84-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982, p. 1095 - 1098
[2] Synthesis, 2011, # 7, p. 1045 - 1054
  • 6
  • [ 108-95-2 ]
  • [ 82485-84-5 ]
Reference: [1] Synthesis, 2011, # 7, p. 1045 - 1054
  • 7
  • [ 108-95-2 ]
  • [ 6480-66-6 ]
  • [ 82485-84-5 ]
Reference: [1] Synthesis, 2011, # 7, p. 1045 - 1054
  • 8
  • [ 67-56-1 ]
  • [ 104-91-6 ]
  • [ 82485-84-5 ]
Reference: [1] Chemische Berichte, 1957, vol. 90, p. 19,25
[2] Bl. Fac. Eng. Hiroshima Univ., 1958, vol. 7, p. 101,104[3] Chem.Abstr., 1959, p. 11839
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