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[ CAS No. 99071-54-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 99071-54-2
Chemical Structure| 99071-54-2
Structure of 99071-54-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 99071-54-2 ]

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Product Details of [ 99071-54-2 ]

CAS No. :99071-54-2 MDL No. :MFCD02853688
Formula : C10H10N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RZIPENSSTUBRAA-UHFFFAOYSA-N
M.W : 158.20 Pubchem ID :1514384
Synonyms :

Calculated chemistry of [ 99071-54-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.42
TPSA : 38.91 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.45 mg/ml ; 0.00913 mol/l
Class : Soluble
Log S (Ali) : -1.47
Solubility : 5.38 mg/ml ; 0.034 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.0293 mg/ml ; 0.000185 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 99071-54-2 ]

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

Application In Synthesis of [ 99071-54-2 ]

* 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.

  • Downstream synthetic route of [ 99071-54-2 ]

[ 99071-54-2 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 99071-54-2 ]
  • [ 108-24-7 ]
  • [ 109259-24-7 ]
  • 2
  • [ 2644-82-8 ]
  • [ 99071-54-2 ]
YieldReaction ConditionsOperation in experiment
In ammonium hydroxide; Similar to that described in ZH. OBSHCHKHIM OR (ENGLAUSFS 1325-1326) 1959, the crude 6-chloromethyl-quinoline (4.9 g) was carefully dissolved in NH4OH (700 mL) and stirred overnight at RT (the solution became orange). The mixture was filtered and the ammonia was evaporated on rotavap (bath at 34 C.). The solution was saturated with K2CO3. The yellow oil was removed and the aqueous phase was extracted with CHCl3. The organic phase was dried with K2CO3, filtered and evaporated to give quinolin-6-yl-methylamine.
With ammonium hydroxide; at 20℃; Similar to that described in ZH. OBSHCHKHIM OR (ENGLAUSFS 1325-1326) 1959, the crude 6-chloromethyl-quinoline (4.9 g) was carefully dissolved in NH4OH (700 mL) and stirred overnight at RT (the solution became orange). The mixture was filtered and the ammonia was evaporated on rotavap (bath at 34 C.). The solution was saturated with K2CO3. The yellow oil was removed and the aqueous phase was extracted with CHCl3. The organic phase was dried with K2CO3, filtered and evaporated to give quinolin-6-yl-methylamine.
  • 3
  • [ 99071-54-2 ]
  • [ 136097-52-4 ]
  • (2R,4S,5R,6R)-4-Acetoxy-5-acetylamino-2-{4-[(quinolin-6-ylmethyl)-carbamoyl]-butoxy}-6-((1R,2R)-1,2,3-triacetoxy-propyl)-tetrahydro-pyran-2-carboxylic acid methyl ester [ No CAS ]
  • 4
  • [ 99071-54-2 ]
  • [ 24241-18-7 ]
  • [ 956907-13-4 ]
YieldReaction ConditionsOperation in experiment
92% With triethylamine; at 130℃; for 5.0h;Microwave irradiation; Example 52 (￡)-2-(1 -(1 -(Quinolin-6-ylmethyl)-1 H-[1 ,2,3]triazolo[4,5-b]pyrazin-6-yl)ethylidene)hydrazinecarboxamide6-Bromo-N2-(quinolin-6-ylmethyl)pyrazine-2,3-diamine (52.1 )A mixture of <strong>[99071-54-2]quinolin-6-ylmethanamine</strong> (3.6g, 22.76mmol), 3,5-dibromopyrazin-2-amine (5.75 g, 22.76 mmol) and triethyl amine (4.61 g, 45.5 mmol) was heated in a microwave to130 0C for 5h. The reaction mixture was diluted with CH2CI2 and water and the organic layer was separated, washed with aqueous NH4CI, dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified by silica gel chromatography with EA:Hexanes to provide 6- bromo-N2-(quinolin-6-ylmethyl)pyrazine-2,3-diamine (6.93 g, 92%). LCMS (method A): [MH]+ = 330, tR = 4.89 min.
92% With triethylamine; at 130℃; for 5.0h;Microwave irradiation; A mixture of <strong>[99071-54-2]quinolin-6-ylmethanamine</strong> (3.6g, 22.76mmol), 3,5-dibromopyrazin-2-amine (5.75 g, 22.76 mmol) and triethyl amine (4.61 g, 45.5 mmol) was heated with microwave irradiation at 130 0C for 5 h. The reaction mixture was diluted with CH2CI2 and water and the organic layer was separated, washed with aqueous NH4CI, dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified by column chromatography withEtOAc:hexanes to provide 6.93 g (92%) of the title compound. LCMS (method A): [MH]+ = 330, tR = 4.89 min.
59% With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 180℃; for 12.0h;Sealed tube; 2-Amino-3,5-dibromopyrazine (a, 6.1 g, 24.1 mmol),<strong>[99071-54-2]quinolin-6-ylmethanamine</strong> (b1, 3.8 g,24.1 mmol) and DIPEA (8.6 ml, 52.1 mmol) were dissolved in NMP (20 ml), thenthe mixture was stirred overnight at 180C in a sealed tube. After removal ofsolvents, the residue was purified by flash column chromatography to afford6-bromo-N2-(quinolin-6-ylmethyl)pyrazine-2,3-diamineas a yellow solid (c1, 4.7 g, 59%yield). LC-MS (ESI): [M+H]+=330. 1H NMR (400 MHz, DMSO-d6) delta 8.85 (dd, J1=4.4Hz, J2=1.6 Hz, 1H), 8.33(d, J=8.4 Hz, 1H), 7.99 (d, J=8.8 Hz, 1H)7.87(s, 1H), 7.73 (dd, J1=8.8Hz, J2=2.0 Hz, 1H), 7.50(dd, J1=8.4 Hz, J2=4.4 Hz, 1H), 7.21 (s, 1H),7.16 (t, J=5.6 Hz, 1H), 6.25 (s, 2H), 4.69 (d, J=5.6 Hz, 2H).
59% With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 130℃;Inert atmosphere; 3,5-Dibromopyrazin-2-amine (6.1 g, 24 mmol), 6-quinolinemethyleneamine (3.8 g, 24 mmol) And N,N-diisopropylethylamine (DIPEA) (8.6 mL, 48 mmol) were added to NMP (20 mL) The reaction was carried out overnight at 130 C under argon. The reaction mixture was evaporated to remove DIPEA. The residue was poured into water (100 mL) and extracted with dichloromethane (30 mL x 3). The organic phase was washed with water and washed with brine. After drying, flash column chromatography gave 4.7 g of tan product. Yield: 59%.
49% With N-ethyl-N,N-diisopropylamine; at 130℃; for 5.0h; Method 3 6-bromo-N2-(quinolin-6-ylmethyl)pyrazine-2,3-diamine: A mixture of <strong>[99071-54-2]quinolin-6-ylmethanamine</strong> (13 g, 82 mmol), 3,5-dibromopyrazin-2-amine (21 g, 82 mmol) and di-isopropylethylamine (16 mL, 89 mmol) was heated to 130 C. for five hours. The reaction was diluted with dichloromethane:ethanol (9:1) and the resulting suspension was filtered. The precipitate was washed sequentially with water and ether and air dried to afford 6-bromo-N2-(quinolin-6-ylmethyl)pyrazine-2,3-diamine (13 g, 49%).

  • 5
  • 2-mercapto-pyrimidine-4,6-diol sodium salt [ No CAS ]
  • [ 99071-54-2 ]
  • α-bromo-octanoic acid ester [ No CAS ]
  • C22H25ClN4O2S [ No CAS ]
  • 6
  • C35H55N3O12 [ No CAS ]
  • [ 99071-54-2 ]
  • C45H65N5O12 [ No CAS ]
  • 7
  • [ 99071-54-2 ]
  • [ 136067-17-9 ]
  • 8
  • 6-(azidomethyl)quinoline [ No CAS ]
  • [ 7732-18-5 ]
  • [ 99071-54-2 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; triphenylphosphine; In tetrahydrofuran; Step 227c. 6-(aminomethyl)quinoline 6-(azidomethyl)quinoline (320 mg) and triphenylphosphine (880 mg) were dissolved in 7 mL THF. The reaction mixture was treated with 0.5 mL of H2 O and refluxed for 7 hours. The reaction mixture was cooled and partitioned between Et2 O and 1N HCl. The aqueous portion was then treated with 1N NaOH until basic and extracted into EtOAc. The organic portion was dried over Na2 SO4 and concentrated under reduced pressure to give the title compound (70 mg) as a brown oil. MS(CI) m/e 159 (M+H)+.
  • 9
  • [ 99071-54-2 ]
  • [ 159013-58-8 ]
  • [ 164647-64-7 ]
YieldReaction ConditionsOperation in experiment
40% With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; a (R)-N5 -[Amino(nitroimino)methyl]-N-[(6-quinolinyl)methyl]-N2 -(diphenylacetyl)-ornithinamide Prepared analogously to Example 87a) from (R)-N5 -[amino(nitroimino)methyl]-N2 -(diphenylacetyl)-ornithine, 6-quinoline-methanamine (prepared from 6-methylquinoline via 6-quinoline-carboxaldehyde [selenium dioxide] and reductive amination thereof [ammonium acetate/sodium cyanoborohydride]) and TBTU in a yield of 40% of theory. Colourless crystals, mp. 222-224 C. IR (KBr): 1637.5 cm-1 (amide-C=O)
  • 11
  • [ 99071-54-2 ]
  • [ 1134156-53-8 ]
  • C31H30N8O4 [ No CAS ]
  • 12
  • [ 99071-54-2 ]
  • C20H19BrF3N5O4 [ No CAS ]
  • C30H28F3N7O4 [ No CAS ]
  • 13
  • [ 99071-54-2 ]
  • C21H21BrF3N5O4 [ No CAS ]
  • C31H30F3N7O4 [ No CAS ]
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