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[ CAS No. 66315-23-9 ] {[proInfo.proName]}

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Chemical Structure| 66315-23-9
Chemical Structure| 66315-23-9
Structure of 66315-23-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 66315-23-9 ]

CAS No. :66315-23-9 MDL No. :MFCD04110945
Formula : C10H14N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZPJHHBPBCFRECW-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :2824047
Synonyms :

Calculated chemistry of [ 66315-23-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.24
TPSA : 64.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 1.03
Consensus Log Po/w : 1.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.92 mg/ml ; 0.0099 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.779 mg/ml ; 0.00401 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.212 mg/ml ; 0.00109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 66315-23-9 ]

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 [ 66315-23-9 ]

* 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 [ 66315-23-9 ]
  • Downstream synthetic route of [ 66315-23-9 ]

[ 66315-23-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 66315-23-9 ]
  • [ 53484-17-6 ]
Reference: [1] Patent: WO2006/128670, 2006, A1,
  • 2
  • [ 71254-71-2 ]
  • [ 66315-23-9 ]
YieldReaction ConditionsOperation in experiment
82% With 5%-palladium/activated carbon; hydrogen In methanol at 20℃; Step 1-1-3
Ethyl 3-amino-4-methylaminobenzoate
Ethyl 4-methylamino-3-nitrobenzoate (6.80 g, 30.3 mmol) prepared in the Step 1-1-2 was dissolved in methanol (200 ml), and palladium 5percent on carbon (1.10 g) was added to the solution.
The mixture was stirred under a hydrogen flow at a room temperature overnight.
The mixture was filtered, and the filtrate was concentrated to give the title compound (4.85 g, 82percent) as a light-brown powder.
1H-NMR (CDCl3) δ: 7.92 (dd, J=1.9, 8.5 Hz, 1H), 7.40 (d, J=1.9 Hz, 1H), 6.58 (d, J=8.5 Hz, 1H), 4.31 (q, J=7.3 Hz, 2H), 3.99 (brs, 1H), 3.22 (brs, 2H), 2.19 (s, 3H), 1.36 (t, J=7.3 Hz, 3H)
Mass, m/z: 194 (M+, base), 149
Reference: [1] Patent: US2013/79306, 2013, A1, . Location in patent: Paragraph 0234; 0235; 0236; 0237
[2] Chem.Abstr., 1978, vol. 89, # 61044,
[3] Chem.Abstr., vol. 89, # 61044,
  • 3
  • [ 453-71-4 ]
  • [ 66315-23-9 ]
Reference: [1] Patent: US2013/79306, 2013, A1,
  • 4
  • [ 367-80-6 ]
  • [ 66315-23-9 ]
Reference: [1] Patent: US2013/79306, 2013, A1,
  • 5
  • [ 66315-23-9 ]
  • [ 115576-91-5 ]
Reference: [1] Patent: US2013/79306, 2013, A1,
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