Home Cart 0 Sign in  
X

[ CAS No. 620-84-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 620-84-8
Chemical Structure| 620-84-8
Chemical Structure| 620-84-8
Structure of 620-84-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 620-84-8 ]

Related Doc. of [ 620-84-8 ]

Alternatived Products of [ 620-84-8 ]

Product Details of [ 620-84-8 ]

CAS No. :620-84-8 MDL No. :MFCD00092921
Formula : C13H13N Boiling Point : -
Linear Structure Formula :NH(C6H5)2CH2 InChI Key :AGHYMXKKEXDUTA-UHFFFAOYSA-N
M.W : 183.25 Pubchem ID :12109
Synonyms :

Calculated chemistry of [ 620-84-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.95
TPSA : 12.03 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) : -4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 3.86
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 3.61
Log Po/w (SILICOS-IT) : 3.24
Consensus Log Po/w : 3.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.91
Solubility : 0.0225 mg/ml ; 0.000123 mol/l
Class : Soluble
Log S (Ali) : -3.81
Solubility : 0.0284 mg/ml ; 0.000155 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.35
Solubility : 0.000813 mg/ml ; 0.00000444 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.42

Safety of [ 620-84-8 ]

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

Application In Synthesis of [ 620-84-8 ]

* 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 [ 620-84-8 ]
  • Downstream synthetic route of [ 620-84-8 ]

[ 620-84-8 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 622-37-7 ]
  • [ 32804-22-1 ]
  • [ 620-84-8 ]
  • [ 25078-04-0 ]
  • [ 330-83-6 ]
  • [ 122-39-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2615 - 2620
  • 2
  • [ 108-88-3 ]
  • [ 622-37-7 ]
  • [ 620-84-8 ]
  • [ 1205-39-6 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1983, # 8, p. 447 - 449
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 611 - 618
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2615 - 2620
[4] Journal of the Chemical Society, Chemical Communications, 1982, # 21, p. 1254 - 1256
  • 3
  • [ 100-65-2 ]
  • [ 108-88-3 ]
  • [ 620-84-8 ]
  • [ 1205-39-6 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 3, p. 645 - 653
  • 4
  • [ 108-88-3 ]
  • [ 622-37-7 ]
  • [ 1205-64-7 ]
  • [ 620-84-8 ]
  • [ 1205-39-6 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 24, p. 6900 - 6901
  • 5
  • [ 108-88-3 ]
  • [ 622-37-7 ]
  • [ 620-84-8 ]
  • [ 1205-39-6 ]
  • [ 62-53-3 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 9, p. 961 - 964
  • 6
  • [ 100-65-2 ]
  • [ 108-88-3 ]
  • [ 620-84-8 ]
  • [ 1205-39-6 ]
  • [ 1204-78-0 ]
  • [ 1204-43-9 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 295 - 300
[2] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 295 - 300
  • 7
  • [ 100-65-2 ]
  • [ 108-88-3 ]
  • [ 620-84-8 ]
  • [ 1205-39-6 ]
  • [ 1204-78-0 ]
  • [ 1204-41-7 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 295 - 300
  • 8
  • [ 100-65-2 ]
  • [ 108-88-3 ]
  • [ 620-84-8 ]
  • [ 1205-39-6 ]
  • [ 1204-78-0 ]
  • [ 1203-41-4 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 295 - 300
  • 9
  • [ 620-84-8 ]
  • [ 10311-61-2 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 17, p. 8958 - 8972
[2] Chemische Berichte, 1922, vol. 55, p. 1810
  • 10
  • [ 624-31-7 ]
  • [ 620-84-8 ]
  • [ 20440-95-3 ]
Reference: [1] Russian Journal of Organic Chemistry, 1997, vol. 33, # 8, p. 1100 - 1102
  • 11
  • [ 624-31-7 ]
  • [ 620-84-8 ]
  • [ 4316-53-4 ]
  • [ 20440-95-3 ]
Reference: [1] Chemistry - A European Journal, 2011, vol. 17, # 9, p. 2716 - 2723
  • 12
  • [ 624-31-7 ]
  • [ 620-84-8 ]
  • [ 122-39-4 ]
  • [ 4316-53-4 ]
  • [ 20440-95-3 ]
Reference: [1] Chemistry - A European Journal, 2011, vol. 17, # 9, p. 2716 - 2723
  • 13
  • [ 106-38-7 ]
  • [ 62-53-3 ]
  • [ 620-84-8 ]
  • [ 20440-95-3 ]
Reference: [1] Tetrahedron, 2014, vol. 70, # 32, p. 4754 - 4759
[2] Tetrahedron, 2014, vol. 70, # 32, p. 4754 - 4759
  • 14
  • [ 106-43-4 ]
  • [ 62-53-3 ]
  • [ 620-84-8 ]
  • [ 20440-95-3 ]
Reference: [1] Chinese Journal of Chemistry, 2017, vol. 35, # 11, p. 1749 - 1754
  • 15
  • [ 3001-15-8 ]
  • [ 1205-64-7 ]
  • [ 620-84-8 ]
  • [ 20441-06-9 ]
  • [ 65181-78-4 ]
Reference: [1] Patent: JP2005/162671, 2005, A, . Location in patent: Page/Page column 11
[2] Patent: EP1553079, 2005, A2, . Location in patent: Page/Page column 11-12