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[ CAS No. 6575-27-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6575-27-5
Chemical Structure| 6575-27-5
Chemical Structure| 6575-27-5
Structure of 6575-27-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6575-27-5 ]

CAS No. :6575-27-5 MDL No. :MFCD00047928
Formula : C7H7Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :VLVLNNQMURDGPM-UHFFFAOYSA-N
M.W : 176.04 Pubchem ID :485432
Synonyms :

Calculated chemistry of [ 6575-27-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.14
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.672 mg/ml ; 0.00382 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 2.1 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0375 mg/ml ; 0.000213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.06

Safety of [ 6575-27-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6575-27-5 ]

* 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 [ 6575-27-5 ]
  • Downstream synthetic route of [ 6575-27-5 ]

[ 6575-27-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 25185-95-9 ]
  • [ 6575-27-5 ]
YieldReaction ConditionsOperation in experiment
94% With iron oxide; zirconium(IV) chloride; sodium cyanoborohydride In neat (no solvent) at 75 - 80℃; for 1 h; General procedure: A mixture of benzaldehyde oxime (0.121 g, 1 mmol) and nano Fe3O4 (0.046 g, 0.2 mmol) (nano particle size≈70 nm) was ground in a porcelain mortar. ZrCl4 (0.233 g,1 mmol) was then added and grinding the mixture was continued for a moment at room temperature. The mortar was heated in an oil bath until the temperature of reaction mixture reaches 75–80 °C. NaBH3CN (0.314 g, 5 mmol) wasthen added portion wisely and the mixture was ground for15 min at 75–80 °C. After completion of the reaction, H2O(5 mL) was added and the mixture was stirred for 5 min. The mixture was extracted with EtOAc (2 × 5 mL) and then dried over anhydrous Na2SO4. Evaporation of the solvent affords the pure liquid benzylamine in 93 percent yield (0.1 g, Table 2, entry 1).
Reference: [1] Journal of the Iranian Chemical Society, 2015, vol. 12, # 5, p. 873 - 878
[2] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
  • 2
  • [ 1194-65-6 ]
  • [ 6575-27-5 ]
Reference: [1] ChemCatChem, 2014, vol. 6, # 2, p. 538 - 546
[2] Journal of Organic Chemistry, 2009, vol. 74, # 5, p. 1964 - 1970
  • 3
  • [ 105219-30-5 ]
  • [ 6575-27-5 ]
Reference: [1] Patent: US4707488, 1987, A,
  • 4
  • [ 118-69-4 ]
  • [ 6575-27-5 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 1414 - 1416
  • 5
  • [ 100-97-0 ]
  • [ 20443-98-5 ]
  • [ 6575-27-5 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 2704
[2] Journal of the Chemical Society, 1949, p. 2704
[3] Journal of the Chemical Society, 1949, p. 2704
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