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[ CAS No. 865449-97-4 ]

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3d Animation Molecule Structure of 865449-97-4
Chemical Structure| 865449-97-4
Chemical Structure| 865449-97-4
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Product Details of [ 865449-97-4 ]

CAS No. :865449-97-4 MDL No. :MFCD11040758
Formula : C8H5NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AAXBJXNWZVAVDH-UHFFFAOYSA-N
M.W :147.13 g/mol Pubchem ID :20393272
Synonyms :

Calculated chemistry of [ 865449-97-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.4
TPSA : 43.1 Ų

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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 1.64 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 4.19 mg/ml ; 0.0285 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.212 mg/ml ; 0.00144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 865449-97-4 ]

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 [ 865449-97-4 ]

* 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 [ 865449-97-4 ]

[ 865449-97-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 865449-97-4 ]
  • N-[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxo-4H-chromene-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
83 N-[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxo-4H-chromene-2-carboxamide Example 83 N-[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxo-4H-chromene-2-carboxamide The title compound was prepared according to the procedure for example 79 substituting benzooxazole-6-carbaldehyde for 3-fluoro-4-(3-piperidin-1-yl-propoxy)-benzaldehyde. 1H NMR (300 MHz, DMSO-D6) δ ppm 1.56-1.75 (m, 2H), 1.76-1.88 (m, 2H), 1.96-2.17 (m, 2H), 2.82-2.88 (m, 2H), 3.64 (s, 2H), 3.71-3.88 (m, 1H), 6.82 (s, 1H), 7.33-7.47 (m, 2H), 7.62 (dd, J=9.49, 2.37 Hz, 1H), 7.69 (s, 1H), 7.72-7.78 (m, J=8.14 Hz, 1H), 8.11 (dd, J=8.82, 6.44 Hz, 1H), 8.70 (s, 1H), 8.84 (d, J=7.80 Hz, 1H); MS (ESI) m/z 422 [+H]+.
  • 2
  • [ 865449-97-4 ]
  • C17H23N3O*(x)ClH [ No CAS ]
  • N-((1S,3R)-3-((benzo[d]oxazol-6-ylmethyl)amino)cyclohexyl)-N-ethyl-1H-indole-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
19% Stage #1: 1,3-benzoxazole-6-carbaldehyde; C17H23N3O*(x)ClH With acetic acid; triethylamine In methanol at 15℃; for 0.5h; Stage #2: With sodium cyanoborohydride In methanol at 15℃; for 11h; 32 General procedure for the preparation of compound 464 A mixture of compound 4 (50.0 mg, 155.4 imo1, 1.0 eq, HC1 salt), 1,3-benzoxazole-6-carbaldehyde (27.4 mg, 186 imo1, 1.2 eq),TEA (7.9 mg, 78 imol, 0.5 eq) and AcOH (4.7 mg, 78 imol, 4.4 tL, 0.5 eq) in 2.0 mL of MeOH was stirred at 15°C for 0.5 hour, then NaBH3CN (19.5 mg, 311 imol, 2.0 eq) was added and the mixture was stirred at 15 °C for 11 hour. The reaction mixture was filtered and the residue was purified by prep-HPLC (neutral condition) to give 12.8 mg of compound 464 (29.9 imol, 19% yield, 97.3% purity) as a brown solid. 1H NMR (400MHz, CHLOROFORM-cl) ö ppm 9.19 (br s, 1H), 7.99 (s, 1H), 7.66 (d, J=8.2 Hz, 1H), 7.58 - 7.51 (m, 2H), 7.35 (d, J=8.3 Hz, 1H), 7.27 (dd, J1.2, 8.2 Hz, 1H), 7.23 - 7.20 (m, 1H), 7.09 - 7.03 (m, 1H), 6.66 (br s, 1H), 4.54 - 4.42 (m, 1H), 3.91 (s, 2H), 3.56 (br s, 2H), 2.65 (br t, J10.7 Hz, 1H), 2.12 (br d, J=11.2 Hz, 1H), 1.95 (br d, J=12.2 Hz, 1H), 1.88 - 1.78 (m, 2H), 1.50 - 1.33 (m, 4H), 1.31 - 1.22 (m, 1H), 1.28 (br s, 2H), 1.10 - 0.99 (m, 1H)LCMS (ESI+): m/z 417.1 (M+H)
  • 3
  • [ 865449-97-4 ]
  • N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-1H-benzimidazole-2-carboxamide [ No CAS ]
  • N-((1S,3R)-3-((benzo[d]oxazol-6-ylmethyl)amino)cyclohexyl)-N-ethyl-1H-benzo[d]imidazole-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 1,3-benzoxazole-6-carbaldehyde; N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-1H-benzimidazole-2-carboxamide With acetic acid In methanol at 25℃; for 0.5h; Stage #2: With sodium cyanoborohydride In methanol at 25℃; for 11.5h; 44 General procedure for preparation of Compound 487 A mixture of compound 66 (35 mg, 122 imol, 1.0 eq), 1,3-benzoxazole-6-carbaldehyde (18.0 mg, 122 imol, 1.0 eq), HOAc (7.3 mg,122 imol, 1 eq) in 1 mL of MeOH was stirred at 25°C for 30 mm, then NaBH3CN (15.4 mg,244 imol, 2.0 eq) was added and the mixture was stirred for another 11.5 hours at 25°C. It wasquenched by adding 1 drop of water, filtered to give the filtrate. The filtrate was purified byprep-HPLC (neutral condition) to afford 3.2 mg of compound 487 (6.8 imol, 5.6% yield,8 8.7% purity) as a white solid. 1H NMR (400 MHz, CHLOROFORM-cl) ö ppm 10.75 (br s, 1 H) 8.06 (s, 1 H) 7.57 - 7.62 (m,1 H) 7.48 - 7.84 (m, 3 H) 7.29 - 7.36 (m, 2 H) 7.29 - 7.36 (m, 1 H) 5.92 (br t, J=1 1.36 Hz, 1 H)4.51 (br t, J=12.57 Hz, 1 H) 4.26 (q, J=6.91 Hz, 1 H) 3.99 (d, J=4.85 Hz, 2 H) 3.56 (q, J=6.98Hz, 1 H) 2.72 - 2.90 (m, 1 H) 2.14 -2.34 (m, 1 H) 2.02 (br d, J=12.13 Hz, 1 H) 1.91 (br d, J=11.47 Hz, 2 H) 1.41 -1.61 (m, 3 H) 1.27-1.34 (m, 3 H) 1.06-1.19 (m, 1 H)LCMS (ESI+): m/z 418.2 (M+H)
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