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[ CAS No. 86212-34-2 ] {[proInfo.proName]}

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Chemical Structure| 86212-34-2
Chemical Structure| 86212-34-2
Structure of 86212-34-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 86212-34-2 ]

CAS No. :86212-34-2 MDL No. :MFCD05150371
Formula : C14H14Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :HHPPUZSHKRJDIW-UHFFFAOYSA-N
M.W : 281.18 Pubchem ID :432152
Synonyms :

Calculated chemistry of [ 86212-34-2 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 76.14
TPSA : 52.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 3.45
Log Po/w (SILICOS-IT) : 3.42
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.0784 mg/ml ; 0.000279 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.111 mg/ml ; 0.000394 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.52
Solubility : 0.000845 mg/ml ; 0.00000301 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.32

Safety of [ 86212-34-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 86212-34-2 ]

* 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 [ 86212-34-2 ]
  • Downstream synthetic route of [ 86212-34-2 ]

[ 86212-34-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 41097-37-4 ]
  • [ 86212-34-2 ]
  • [ 104-86-9 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 12, p. 2365 - 2368
[2] Tetrahedron Letters, 2001, vol. 42, # 12, p. 2365 - 2368
  • 2
  • [ 3848-36-0 ]
  • [ 86212-34-2 ]
  • [ 104-86-9 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 12, p. 2365 - 2368
[2] Tetrahedron Letters, 2001, vol. 42, # 12, p. 2365 - 2368
  • 3
  • [ 104-88-1 ]
  • [ 86212-34-2 ]
YieldReaction ConditionsOperation in experiment
98%
Stage #1: at 120℃; for 3 h;
Stage #2: at 170℃; for 12 h;
General procedure: This is an adapted protocol for previous research carried out bydifferent authors.8 A suspension of a previously distilled benzaldehyde1a–h (50 mmol) and ammonium acetate (150 mmol) washeated at 120 C, and stirred for 3 h. After this time, the reactionwas cooled to room temperature, and the gummy residue waswashed with hexane. The resulting crude was basified with anaqueous 4 M NaOH solution (pH >10) and extracted with Et2O(4 20 mL). The organic phases were combined, dried, and filtered,and the solvent was evaporated under reduced pressure.Without further purification, the resulting intermediate was suspendedin an aqueous 50percent H2SO4 solution (40 mL), and the mixturewas heated overnight at 170 C. The reaction was then cooleddown in an ice-bath with stirring, and H2O (20 mL) was slowlyadded. The resulting solution was warmed until room temperatureand extracted with Et2O (4 60 mL). The aqueous phase was thenneutralized with a concentrated aqueous ammonia solution, andthen extracted with Et2O (4 60 mL). The organic phases werecombined, dried, and filtered, and the solvent was evaporated underreduced pressure, to give the corresponding meso-diamine 2a–h as a white, yellow, or brown solid (40–98percent isolated yield,Table 1).4.2.3
meso-1,2-Bis(4-chlorophenyl)-1,2-ethanediamine 2c
Yellow solid (3.43 g, 98percent isolated yield). Rf (60percent MeOH/EtOAc): 0.47; mp: 126-128 °C; IR (KBr): νmax/cm-1 3380, 2950, 1202, 1600, 980, and 820; δH (300.13 MHz, CDCl3, Me4Si): 1.53 (br s, 4H), 4.00 (s, 2H), 7.27-7.34 (m, 8H); δC (75.5 MHz, CDCl3, Me4Si): 62.0 (2CH), 128.5 (4CH), 128.9 (4CH), 133.4 (2C), 140.9 (2C); MS (ESI+, m/z): 281.0 [(M+H)+, 100percent]; HRMS (ESI+, m/z) calcd for C14H15Cl2N2 (M+H)+: 281.0607 found: 281.0592 (35Cl,35Cl), 283.0563 (35Cl,37Cl).
Reference: [1] Tetrahedron Asymmetry, 2014, vol. 25, # 4, p. 381 - 386
[2] Journal of the Chemical Society, 1957, p. 4407
[3] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 18, p. 5454 - 5461
[4] Patent: US9988368, 2018, B1,
[5] Journal of Medicinal Chemistry, 2018, vol. 61, # 16, p. 7245 - 7260
[6] Patent: CN108610332, 2018, A,
  • 4
  • [ 115294-32-1 ]
  • [ 86212-34-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 18, p. 5454 - 5461
[2] Journal of Medicinal Chemistry, 2018, vol. 61, # 16, p. 7245 - 7260
  • 5
  • [ 41097-37-4 ]
  • [ 86212-34-2 ]
  • [ 104-86-9 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 12, p. 2365 - 2368
[2] Tetrahedron Letters, 2001, vol. 42, # 12, p. 2365 - 2368
  • 6
  • [ 3848-36-0 ]
  • [ 86212-34-2 ]
  • [ 104-86-9 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 12, p. 2365 - 2368
[2] Tetrahedron Letters, 2001, vol. 42, # 12, p. 2365 - 2368
  • 7
  • [ 115294-32-1 ]
  • [ 86212-34-2 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 4407
[2] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 4, p. 1417 - 1424
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