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[ CAS No. 16687-60-8 ] {[proInfo.proName]}

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Chemical Structure| 16687-60-8
Chemical Structure| 16687-60-8
Structure of 16687-60-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16687-60-8 ]

CAS No. :16687-60-8 MDL No. :MFCD00068729
Formula : C7H5N5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MIUOBAHGBPSRKY-UHFFFAOYSA-N
M.W : 191.15 Pubchem ID :285163
Synonyms :

Calculated chemistry of [ 16687-60-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.44
TPSA : 100.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.46
Log Po/w (XLOGP3) : 1.04
Log Po/w (WLOGP) : 0.77
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : -0.61
Consensus Log Po/w : 0.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.42 mg/ml ; 0.00742 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.351 mg/ml ; 0.00184 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.777 mg/ml ; 0.00406 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 16687-60-8 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 16687-60-8 ]

* 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 [ 16687-60-8 ]

[ 16687-60-8 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 16687-60-8 ]
  • [ 107-99-3 ]
  • [ 100058-25-1 ]
  • 2
  • [ 16687-60-8 ]
  • [ 46047-18-1 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogen;palladium 10% on activated carbon; In ethanol; ethyl acetate; under 1551.49 Torr; for 16h; 5-(4-Nitro-phenyl)-l//-tetrazole (5.3 g, 27.7mmol), absolute ethanol (50 ml),ethyl acetate (50 ml) and 10% palladium on carbon (500 mg) was placed under hydrogenatmosphere at 30 psi in a Parr for 16 hours. The reaction mixture was filtered through a celitepad washing with ethyl acetate. The filtrate was concentrated in vacua to give 4-(l//-tetrazol-5-yl)-phenylamine as a light orange solid (4.5 g, 100%).
93% With hydrogen;palladium 10% on activated carbon; In methanol; 4-(l-Tetrazol-5-yl)aniline (11a, Fig. 8): To a solution of 10a (1.1 g, 5.8 mmol) in methanol (70 ml) was added 10% Pd/C (0.25 g). The mixture was degassed and charged with hydrogen (repeated twice) and then stirred under hydrogen balloon overnight (approximately 14 h). The mixture was filtered through a celite pad, washed with methanol, and evaporated to obtain 10a (0.87 g, 93%) as a pink-white solid. ? NMR (400 MHz, DMSO-i?) delta 7.65 (d, J= 8.7 Hz, 2H), 6.65 (d, J= 8.7 Hz, 2H), 5.76 (s, 1H). LC-MS (ESI-) m/z 160.06 (M-H)"; HRMS (ESI-) m/z calculated for C7H7N5 (M-H)" 160.0629 , found 160.0625.
87% In MeOH on platinum dioxide; (a) 5-(4-amino-phenyl)-1H-tetrazole Prepared by catalytic hydrogenation of <strong>[16687-60-8]5-(4-nitro-phenyl)-1H-tetrazol</strong> in MeOH on platinum dioxide (ambient temperature, 3.5 bar, 40 minutes). Yield: 87% of theory; Melting point: 264-268 C.
With hydrogen;palladium 10% on activated carbon; In methanol; at 20℃; for 1.5h;Product distribution / selectivity; [0346] To a solution of 5-(4-nitro-phenyl)- 1/i-tetrazole ( 1.0 g, 5.2 mmol) in MeOH (30 mL) was added 10 wt% Pd/C (0.1 equiv by wt) under argon atmosphere. The mixture was evacuated, refilled with hydrogen (3 cycles) and stirred at room temperature for 1.5 h. The heterogeneous reaction mixture was filtered through a pad of Celite, washed with MeOH and concentrated in vacuo. The crude amino-compound was used in the next step without purification. MS (ES+): m/z 162 (M+H)+.

  • 3
  • [ 3460-11-5 ]
  • [ 16687-60-8 ]
  • 4
  • [ 81945-84-8 ]
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  • 7
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  • [ 1885-14-9 ]
  • [ 161001-97-4 ]
  • 9
  • [ 16687-60-8 ]
  • [ 962-13-0 ]
  • [ 117594-37-3 ]
  • [ 117594-26-0 ]
  • 10
  • [ 16687-60-8 ]
  • [ 74-88-4 ]
  • [ 20743-51-5 ]
  • [ 43131-48-2 ]
YieldReaction ConditionsOperation in experiment
7%; 49% With sodium hydride; In N,N-dimethyl-formamide; at 5℃; for 1.5h; Step 1 2 Methyl 5 (4 nitro phenyl) 2H tetrazole <n="85"/>[00335] To a stirred solution of 60% NaH (0.116g, 2.89mmol) and MeI (0.196mL, 3.15mmol) in DMF (2mL) (cooled to O0C, under N2) is added dropwise, a solution of 5-(4-nitrophenyl)-lH-tetrazole (0.502, 2.63mmol) in DMF (7mL). The reaction mixture is stirred under N2 for 1 hour and 30 min at 50C and then quenched with water and extracted with EtOAc. The organic layers are combined and washed with sat. NaCl, dried over MgSOzi, filtered and evaporated to give a residue purified by silica gel column chromatography. Elution with 80:20 followed by 60:40 petroleum ether-EtOAc affords 2- methyl-5-(4-nitro-phenyl)-2H-tetrazole (0.265g, 49%) as a white solid and l-methyl-5-(4-nitro-phenyl)- lH-tetrazole (37.7mg, 7%) as a yellow solid. The isomers are identified by NOE experiments. 2-Methyl-5-(4-nitro-phenyl)-2H-tetrazole: 1H-NMR (400MHz, dg-DMSO), delta .(ppm).4.47 (3H, s), 8.34- 8.40 (4H, m). l-Methyl-5-(4-nitro-phenyl)-lH-tetrazole: 1H-NMR (400MHz, ds-DMSO) delta .( pp)n4.25 (3H, s), 7.98- 8.01 (2H, d), 8.44-8.47 (2H, d).
  • 12
  • [ 42900-97-0 ]
  • [ 16687-60-8 ]
  • 2,6-Dimethyl-4-[5-(4-nitro-phenyl)-tetrazol-1-ylmethyl]-phenol [ No CAS ]
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