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[ CAS No. 1885-32-1 ] {[proInfo.proName]}

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Chemical Structure| 1885-32-1
Chemical Structure| 1885-32-1
Structure of 1885-32-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1885-32-1 ]

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Product Details of [ 1885-32-1 ]

CAS No. :1885-32-1 MDL No. :MFCD04034517
Formula : C8H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 150.18 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1885-32-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.91
TPSA : 69.11 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 0.871 mg/ml ; 0.0058 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.207 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.51 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1885-32-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1885-32-1 ]

* 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.

  • Downstream synthetic route of [ 1885-32-1 ]

[ 1885-32-1 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 1885-77-4 ]
  • [ 1885-32-1 ]
  • 2
  • [ 1885-32-1 ]
  • C19H27NO5 [ No CAS ]
  • [ 105189-28-4 ]
  • 3
  • [ 1885-32-1 ]
  • [ 98-88-4 ]
  • 2-benzamido-3-methylbenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With pyridine; In tetrahydrofuran; at 20℃; for 16h; 2- Benzamido-3-methylbenzamide (53a). Dry pyridine (134 mg, 1.7 mmol) was added to <strong>[1885-32-1]2-amino-3-methylbenzamide</strong> 5297 (200 mg, 1.3 mmol) in dry tetrahydrofuran (5.0 mL), followed by benzoyl chloride (210 mg, 1.5 mmol) in dry tetrahydrofuran (5.0 ml_). The mixture was stirred for 16 h. Evaporation and chromatography (ethyl acetate / petroleum ether 4:1) gave 2-benzamido-3-methylbenzamide 53a (280 mg, 83%) as a white solid: mp 193-197C (lit.81 190-193C); 1H NMR ((CD3)2SO) delta 2.22 (3 H, s, Me), 7.26 (1 H, t, J = 7.5 Hz, 5-H), 7.39-7.44 (3 H, m, 4,6-H2 +NHH), 7.53 (2 H, m, Ph 3,5- H2), 7.58-7.60 (1 H, m, Ph 4-H), 7.71 (1 H, s, NHH), 7.96 (2 H, m, Ph 2,6-H2), 10.20 (1 H, s, NH); 13C NMR ((CD3)2SO) (HSQC / HMBC) delta 18.34 (Me), 125.80 (6-C), 125.99 (5- C), 127.48 (Ph 2,6-C2), 128.49 (Ph 3,5-C2), 131.63 (Ph 4-CH), 132.14 (4-C), 132.88 (1- C), 134.26 (2-C), 134.49 (Ph 1-C), 135.98 (3-C), 165.02 (NHCO), 169.70 (CONH2).
  • 4
  • [ 1885-32-1 ]
  • [ 122-04-3 ]
  • 3-methyl-2-(4-nitrobenzamido)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With pyridine; In tetrahydrofuran; at 20℃; for 16h; 3-Methyl-2-(4-nitrobenzamido)benzamide (53h). Dry pyridine (205 mg, 2.6 mmol) was added to <strong>[1885-32-1]2-amino-3-methylbenzamide</strong> 5297 (300 mg, 2.0 mmol) in dry tetrahydro- furan (5.0 mL), followed by 4-nitrobenzoyl chloride (390 mg, 2.2 mmol) in dry tetra- hydrofuran (5.0 mL). The mixture was stirred for 16 h. Evaporation and chromatography (ethyl acetate / petroleum ether 1 :1? 4:1) gave 3-methyl-2-(4- nitrobenzamido)benzamide 53h (380 mg, 83%) as a pale yellow solid: mp 191-193C; 1H NMR ((CD3)2SO) delta 2.23 (3 H, s, Me), 7.29 (1 H, t, J = 7.5 Hz, 5-H), 7.37 (1 H, s, N/-/H), 7.42-7.44 (2 H, m, 4,6-H2), 7.73 (1 H, s, NHH), 8.18 (2 H, m, Ph 2,6-H2), 8.38 (2 H, d, J = 7.5 Hz, Ph 3,5-H2), 10.39 (1 H, s, NH); 13C NMR ((CD3)2SO) (HSQC / HMBC) delta 18.13 (Me), 123.67 (Ph 3,5-H2), 125.87 (6-C), 126.43 (5-C), 129.04 (Ph 2,6-H2), 132.07 (4-C), 133.48 (1-C), 133.86 (2-C), 136.08 (3-C), 140.12 (Ph 1-C), 149.19 (Ph 4- C), 163.61 (NHCO), 169.45 (CONH2); MS m/z 322.0796 (M + Na)+ (C15H13N304Na requires 322.0803).
  • 5
  • [ 1885-32-1 ]
  • [ 75-36-5 ]
  • 2-acetylamino-3-methyl-benzamide [ No CAS ]
  • 6
  • [ 14848-01-2 ]
  • [ 1885-32-1 ]
  • 2-(4-Azido-benzoylamino)-3-methyl-benzamide [ No CAS ]
  • 7
  • [ 1885-32-1 ]
  • [ 6068-72-0 ]
  • [ 220115-22-0 ]
  • 8
  • [ 1885-32-1 ]
  • [ 6068-72-0 ]
  • 2-(4-Cyano-benzoylamino)-3-methyl-benzamide [ No CAS ]
  • 9
  • [ 1885-32-1 ]
  • [ 329-15-7 ]
  • 8-methyl-2-(4-trifluoromethylphenyl)quinazolin-4-one [ No CAS ]
  • 10
  • [ 1885-32-1 ]
  • [ 100-07-2 ]
  • 2-(4-methoxyphenyl)-8-methylquinazolin-4-one [ No CAS ]
  • 11
  • [ 1885-32-1 ]
  • [ 122-04-3 ]
  • [ 181135-50-2 ]
  • 12
  • [ 1885-32-1 ]
  • [ 75-36-5 ]
  • NU 1069 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; In tetrahydrofuran; sodium hydroxide; EXAMPLE 32 2,8-Dimethylquinazolin-4-[3H]-one (Compound NU1069) To a solution of <strong>[1885-32-1]2-amino-3-methylbenzamide</strong> (0.5 g, 3.3 mmol) (prepared by conventional methods) and pyridine (0.35 ml, 4.3 mmol) in dry THF (15 ml), was added a solution of acetyl chloride (0.36 ml, 5.0 mmol) in THF (2 ml) dropwise, and the mixture was stirred overnight under nitrogen. The solvent was removed under vacuum and the remaining white slurry was resuspended in 2% aqueous sodium hydroxide solution and neutralised with aqueous hydrochloric acid, whereupon a white precipitate formed. The solid was collected and recrystallized from methanol-water to furnish the required quinazolinone (0.47 g, 81%) m.p. 217-220 C.;
YieldReaction ConditionsOperation in experiment
76% General procedure: A 100 mL round bottom flask with stir bar was charged with 30 (Combi-Blocks, 0.500 g, 3.0 mmol, 1 eq) and NH4Cl (0.486 g, 9.1 mmol, 3 eq). The flask was evacuated and back-filled with Ar (*3). Anh. DMF (15 mL) was added, and the mixture was cooled to 0 C. with stirring. 1-hydroxybenzotriazole hydrate (0.449 g, 3.3 mmol, 1.1 eq) was added followed by 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (0.636 g, 3.3 mmol, 1.1 eq) 5 min later. After 20 min N,N-diisopropylethylamine was added. The reaction was stirred at 0 C. to room temperature overnight. The reaction was diluted with NaHCO3 (aq, sat) and extracted with EtOAc (*2). The combined EtOAc fractions were washed with water (*2), brine (*1), and dried over Na2SO4. The solids were filtered off, and the volatiles were removed via rotary evaporation. The resulting solid was triturated with 20% DCM/hexanes, and the solids were collect via vacuum filtration. 0.409 g (2.5 mmol, 83% yield) of 31 was collected as an off-white solid.
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