Home Cart 0 Sign in  

[ CAS No. 4488-22-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4488-22-6
Chemical Structure| 4488-22-6
Structure of 4488-22-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 4488-22-6 ]

Related Doc. of [ 4488-22-6 ]

Alternatived Products of [ 4488-22-6 ]
Product Citations

Product Details of [ 4488-22-6 ]

CAS No. :4488-22-6 MDL No. :MFCD00145204
Formula : C20H16N2 Boiling Point : -
Linear Structure Formula :C10H6NH2C10H6NH2 InChI Key :DDAPSNKEOHDLKB-UHFFFAOYSA-N
M.W : 284.35 Pubchem ID :20571
Synonyms :
Chemical Name :[1,1'-Binaphthalene]-2,2'-diamine

Calculated chemistry of [ 4488-22-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 95.7
TPSA : 52.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 4.69
Log Po/w (WLOGP) : 4.84
Log Po/w (MLOGP) : 4.02
Log Po/w (SILICOS-IT) : 4.12
Consensus Log Po/w : 4.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.16
Solubility : 0.00195 mg/ml ; 0.00000685 mol/l
Class : Moderately soluble
Log S (Ali) : -5.51
Solubility : 0.000877 mg/ml ; 0.00000308 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.54
Solubility : 0.00000814 mg/ml ; 0.0000000286 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 4488-22-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4488-22-6 ]

* 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 [ 4488-22-6 ]
  • Downstream synthetic route of [ 4488-22-6 ]

[ 4488-22-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 4488-22-6 ]
  • [ 18741-85-0 ]
  • [ 18531-95-8 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 26, p. 5821 - 5823
[2] Analytical Chemistry, 2004, vol. 76, # 22, p. 6681 - 6692
[3] Analytical Chemistry, 2009, vol. 81, # 24, p. 10215 - 10226
[4] Patent: WO2010/148191, 2010, A2, . Location in patent: Page/Page column 45-49; 56
[5] Chirality, 2012, vol. 24, # 4, p. 329 - 338
[6] Chirality, 2016, vol. 28, # 4, p. 276 - 281
[7] Chirality, 2018, vol. 30, # 1, p. 74 - 84
  • 2
  • [ 4488-22-6 ]
  • [ 18741-85-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1984, vol. 57, # 8, p. 2171 - 2176
[2] Angewandte Chemie, International Edition, 2009, vol. 48, # 25, p. 4605 - 4609
[3] Angewandte Chemie - International Edition, 2014, vol. 53, # 14, p. 3684 - 3687[4] Angew. Chem., 2014, vol. 126, # 14, p. 3758 - 3761,4
[5] Angewandte Chemie - International Edition, 2014, vol. 53, # 14, p. 3684 - 3687[6] Angew. Chem., 2014, vol. 126, # 14, p. 3758 - 3761,4
[7] Angewandte Chemie - International Edition, 2014, vol. 53, # 14, p. 3684 - 3687[8] Angew. Chem., 2014, vol. 126, # 14, p. 3758 - 3761,4
[9] Angewandte Chemie - International Edition, 2014, vol. 53, # 14, p. 3684 - 3687[10] Angew. Chem., 2014, vol. 126, # 14, p. 3758 - 3761,4
[11] Angewandte Chemie - International Edition, 2014, vol. 53, # 14, p. 3684 - 3687[12] Angew. Chem., 2014, vol. 126, # 14, p. 3758 - 3761,4
[13] Angewandte Chemie - International Edition, 2014, vol. 53, # 14, p. 3684 - 3687[14] Angew. Chem., 2014, vol. 126, # 14, p. 3758 - 3761,4
  • 3
  • [ 4488-22-6 ]
  • [ 66-99-9 ]
  • [ 18741-85-0 ]
  • [ 18531-95-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 14, p. 3684 - 3687[2] Angew. Chem., 2014, vol. 126, # 14, p. 3758 - 3761,4
Recommend Products
Same Skeleton Products
Historical Records