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[ CAS No. 80-07-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 80-07-9
Chemical Structure| 80-07-9
Structure of 80-07-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 80-07-9 ]

CAS No. :80-07-9 MDL No. :MFCD00000619
Formula : C12H8Cl2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :GPAPPPVRLPGFEQ-UHFFFAOYSA-N
M.W : 287.16 Pubchem ID :6625
Synonyms :

Calculated chemistry of [ 80-07-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.4
TPSA : 42.52 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 3.88
Log Po/w (WLOGP) : 4.91
Log Po/w (MLOGP) : 4.14
Log Po/w (SILICOS-IT) : 3.56
Consensus Log Po/w : 3.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.46
Solubility : 0.0101 mg/ml ; 0.0000351 mol/l
Class : Moderately soluble
Log S (Ali) : -4.47
Solubility : 0.00972 mg/ml ; 0.0000339 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.07
Solubility : 0.000247 mg/ml ; 0.000000859 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 80-07-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273-P301+P312+P330-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 80-07-9 ]

* 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 [ 80-07-9 ]
  • Downstream synthetic route of [ 80-07-9 ]

[ 80-07-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 80-07-9 ]
  • [ 71597-85-8 ]
  • [ 30809-75-7 ]
Reference: [1] Patent: US2011/288330, 2011, A1, . Location in patent: Page/Page column 15
  • 2
  • [ 80-07-9 ]
  • [ 30809-75-7 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 16, p. 4482 - 4489
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