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[ CAS No. 2941-78-8 ] {[proInfo.proName]}

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Chemical Structure| 2941-78-8
Chemical Structure| 2941-78-8
Structure of 2941-78-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2941-78-8 ]

CAS No. :2941-78-8 MDL No. :MFCD00007909
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NBUUUJWWOARGNW-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :76255
Synonyms :

Calculated chemistry of [ 2941-78-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.77
TPSA : 63.32 ?2

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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.89 mg/ml ; 0.00589 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.29 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.78
Solubility : 2.5 mg/ml ; 0.0166 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2941-78-8 ]

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 [ 2941-78-8 ]

* 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 [ 2941-78-8 ]

[ 2941-78-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2941-78-8 ]
  • [ 6967-82-4 ]
YieldReaction ConditionsOperation in experiment
56% With copper(ll) sulfate pentahydrate; hydrogen bromide; copper; sodium bromide; sodium nitrite; In water; at 100℃; CuSO4·5H2O (2.82 g, 11.3 mmol), NaBr(2.31 g, 22.4 mmol), and Cu turnings (1.50 g, 23.6 mmol) were boiled in 15 mL 47%-HBruntil the solution was colorless. 5-Methylanthranilic acid (5.00 g, 33.1 mmol) wasdissolved in 11.3 mL 47% aq HBr and 28 mL H2O under heating. This solution was addedat 100C to the CuBr solution. The reaction mixture was kept at 90-95 C and NaNO2(4.53 g, 65.7 mmol) in 25 mL H2O was slowly added under stirring. The precipitating acidwas filtered off with suction, washed with 10% aq HBr and re-precipitated from an alkalinesolution with conc. HCl. The crude acid was 3× recrystallized from H2O by use of charcoalto yield 4.00 g (18.6 mmol, 56%) white crystals, m. p. 137-139C (lit.10: 137.6-139C).IR: nu = 2923, 1703 (C O), 1590, 1436, 1302, 1260, 1215, 1031, 922, 817. 1H NMR: delta= 2.36 (s, 3H, CH3), 7.19 (dd, 1H, J = 2.5/8.1 Hz, 4-H), 7.57 (d, 1H, J = 8.1 Hz, 3-H),7.81 (d, 1H, J = 2.0 Hz, 6-H). 13CNMR: delta = 20.74 (CH3), 119.18, 130.04 (Cq, ar), 133.01,134.45, 134.61 (CHar), 137.42 (Cq, ar), 171.51 (C O).MS: m/z (%) = 216 (93) [M]+, 214(100) [M]+, 199 (58) [M - OH]+, 197 (56) [M - OH]+, 171 (29) [M - CO2H]+, 169 (36)[M - CO2H]+, 135 (55) [M - Br]+, 91 (48) [C7H7]+, 90 (68), 89 (64), 77 (37), 63 (40).C8H7BrO2 (215.05): calcd. C 44.68, H 3.28, Br 37.16; found C 44.67, H 3.26, Br 37.01.
  • 2
  • [ 2941-78-8 ]
  • [ 124289-21-0 ]
  • 3
  • [ 2941-78-8 ]
  • [ 58530-13-5 ]
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