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[ CAS No. 582-33-2 ] {[proInfo.proName]}

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Chemical Structure| 582-33-2
Chemical Structure| 582-33-2
Structure of 582-33-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 582-33-2 ]

CAS No. :582-33-2 MDL No. :MFCD00007794
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZMCBYSBVJIMENC-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :11400
Synonyms :

Calculated chemistry of [ 582-33-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.93
TPSA : 52.32 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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.682 mg/ml ; 0.00413 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.223 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.509 mg/ml ; 0.00308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 582-33-2 ]

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

Application In Synthesis of [ 582-33-2 ]

* 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 [ 582-33-2 ]
  • Downstream synthetic route of [ 582-33-2 ]

[ 582-33-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 582-33-2 ]
  • [ 71224-95-8 ]
Reference: [1] Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1956, vol. 22, p. 363,365[2] Chem.Abstr., 1957, p. 4358
  • 2
  • [ 582-33-2 ]
  • [ 677304-89-1 ]
Reference: [1] Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1956, vol. 22, p. 363,365[2] Chem.Abstr., 1957, p. 4358
[3] Patent: WO2016/144351, 2016, A1,
  • 3
  • [ 582-33-2 ]
  • [ 103040-92-2 ]
  • [ 677304-89-1 ]
Reference: [1] Patent: WO2015/38503, 2015, A1,
  • 4
  • [ 582-33-2 ]
  • [ 2463-16-3 ]
Reference: [1] Chemische Berichte, 1886, vol. 19, p. 1494
[2] Chemische Berichte, 1938, vol. 71, p. 335,338
  • 5
  • [ 582-33-2 ]
  • [ 1128-76-3 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 55, p. 14622 - 14626
  • 6
  • [ 582-33-2 ]
  • [ 58313-23-8 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 55, p. 14622 - 14626
  • 7
  • [ 582-33-2 ]
  • [ 111331-82-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 6, p. 647 - 652
[2] Patent: US6639107, 2003, B1,
  • 8
  • [ 582-33-2 ]
  • [ 74-89-5 ]
  • [ 25900-61-2 ]
YieldReaction ConditionsOperation in experiment
93% With sodium methylate In methanol at 20℃; for 72 h; [00509] Intermediate 48: 3-amino-N-methyl-benzamide[00510] A solution of ethyl 3-aminobenzoate (0.l8mL, 1.21 mmol), methylamine (0.44mL,12.llmmol) and sodium methoxide (6mg, 0.O3mmol) in MeOH (2mL) was left to stir at room temperature for 3 days. MeOH was removed in vacuo and DCM (5OmL) and water (5OmL) were added to the residue. The organic layer was separated and the aqueous extracted with DCM (3 x 2OmL) The combined organic layers were dried over Na2SO4, filtered and concentrated in vacuo togive 3-amino-N-methyl-benzamide (l7Omg,1.l3mmol, 93percent yield) as a yellow oil which was used in the next step without further purification.1H NMR (CDCI3,400MHZ) O/ppm: 7.20 (1H, t, J= 7.8Hz), 7.15 (1H, t, J= 2.0Hz), 7.05 (1H, ddd, J=7.6Hz, 1.6Hz, 1.0Hz), 6.80 (1H, dd, J= 8.0Hz, 2.4Hz), 6.14 (1H, brs), 3.70 (2H, brs), 3.01 (3H, d, J= 4.9Hz).MS Method 2: RT: 0.36 mi mlz 151.0 [M+H]
Reference: [1] Patent: WO2016/51193, 2016, A1, . Location in patent: Paragraph 00508; 00509; 00510
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