Home Cart 0 Sign in  

[ CAS No. 4073-98-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4073-98-7
Chemical Structure| 4073-98-7
Structure of 4073-98-7 * 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 [ 4073-98-7 ]

Related Doc. of [ 4073-98-7 ]

Alternatived Products of [ 4073-98-7 ]
Product Citations

Product Details of [ 4073-98-7 ]

CAS No. :4073-98-7 MDL No. :MFCD00058680
Formula : C17H22N2 Boiling Point : -
Linear Structure Formula :CH2[C6H2(CH3)2NH2]2 InChI Key :OMHOXRVODFQGCA-UHFFFAOYSA-N
M.W : 254.37 Pubchem ID :77690
Synonyms :

Calculated chemistry of [ 4073-98-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.57
TPSA : 52.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.83
Log Po/w (XLOGP3) : 3.94
Log Po/w (WLOGP) : 3.69
Log Po/w (MLOGP) : 3.7
Log Po/w (SILICOS-IT) : 4.41
Consensus Log Po/w : 3.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.23
Solubility : 0.0148 mg/ml ; 0.0000583 mol/l
Class : Moderately soluble
Log S (Ali) : -4.73
Solubility : 0.00471 mg/ml ; 0.0000185 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.16
Solubility : 0.000178 mg/ml ; 0.0000007 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 4073-98-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4073-98-7 ]

* 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 [ 4073-98-7 ]
  • Downstream synthetic route of [ 4073-98-7 ]

[ 4073-98-7 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 67129-08-2 ]
  • [ 288-13-1 ]
  • [ 4073-98-7 ]
  • [ 1131-01-7 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1989, vol. 98, # 5, p. 319 - 326
  • 2
  • [ 50-00-0 ]
  • [ 87-62-7 ]
  • [ 4073-98-7 ]
YieldReaction ConditionsOperation in experiment
86%
Stage #1: With hydrogenchloride In water at 70℃;
Stage #2: With hydrogenchloride In dichloromethane; water at 20℃; for 2 h;
Stage #3: With sodium hydroxide In diethyl ether; water
To a solution of 2,6-dimethylaniline (10.00 g, 0.083 mol) and formaldehyde (4.03 g, 0.054 mol, 0.65 eq. ) was added dilute hydrochloric acid (2.2 ml, 0.1 M). The biphasic solution was stirred at 70 °C overnight. The dark reddish solution was left to cool to ambient temperature and diluted with dichloromethane (15 ml). The minimum amount of concentrated hydrochloric acid (2 ml) was introduced and the solution stirred at room temperature for 2 hours before being filtered. The white salt collected was washed thoroughly with dichloromethane and air-dried. The salt was suspended in diethyl ether (70 ml) and stirred with an aqueous solution of saturated sodium hydroxide until the dissolution of the solid. The aqueous phase was extracted with diethyl ether (2 x 70 ml) and the combined organic phases dried over magnesium sulfate, filtered and concentrated under reduced pressure to give 2a as an orange solid (8.97 g, 86percent).
Reference: [1] Russian Journal of Organic Chemistry, 2009, vol. 45, # 4, p. 528 - 535
[2] Patent: WO2005/118605, 2005, A1, . Location in patent: Page/Page column 107
[3] Bulletin des Societes Chimiques Belges, 1989, vol. 98, # 5, p. 319 - 326
[4] Monatshefte fuer Chemie, 1898, vol. 19, p. 641
[5] Journal of Materials Chemistry, 1999, vol. 9, # 7, p. 1425 - 1429
  • 3
  • [ 67-68-5 ]
  • [ 87-62-7 ]
  • [ 4073-98-7 ]
  • [ 120578-20-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 38, p. 9742 - 9745
  • 4
  • [ 5293-94-7 ]
  • [ 87-62-7 ]
  • [ 4073-98-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1420 - 1426
  • 5
  • [ 71893-15-7 ]
  • [ 4073-98-7 ]
  • [ 67-64-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1420 - 1426
  • 6
  • [ 67129-08-2 ]
  • [ 288-13-1 ]
  • [ 4073-98-7 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1989, vol. 98, # 5, p. 319 - 326
  • 7
  • [ 67-68-5 ]
  • [ 87-62-7 ]
  • [ 4073-98-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 38, p. 9742 - 9745
  • 8
  • [ 71893-15-7 ]
  • [ 87-62-7 ]
  • [ 4073-98-7 ]
  • [ 67-64-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1420 - 1426
  • 9
  • [ 110-88-3 ]
  • [ 87-62-7 ]
  • [ 4073-98-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 38, p. 9742 - 9745
  • 10
  • [ 288-13-1 ]
  • [ 50-00-0 ]
  • [ 87-62-7 ]
  • [ 4073-98-7 ]
  • [ 125709-82-2 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1989, vol. 98, # 5, p. 319 - 326
  • 11
  • [ 415686-54-3 ]
  • [ 4073-98-7 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 1154
  • 12
  • [ 87-62-7 ]
  • [ 4073-98-7 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 1154
  • 13
  • [ 67129-08-2 ]
  • [ 288-13-1 ]
  • [ 4073-98-7 ]
  • [ 1131-01-7 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1989, vol. 98, # 5, p. 319 - 326
  • 14
  • [ 7647-01-0 ]
  • [ 50-00-0 ]
  • [ 87-62-7 ]
  • [ 4073-98-7 ]
Reference: [1] Monatshefte fuer Chemie, 1898, vol. 19, p. 641
Recommend Products
Same Skeleton Products
Historical Records