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CAS No. : | 208772-23-0 | MDL No. : | MFCD11890806 |
Formula : | C8H5NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KRCCCWVXRVDONW-UHFFFAOYSA-N |
M.W : | 163.13 | Pubchem ID : | 18354602 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.97 |
TPSA : | 63.33 Ų |
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) : | -6.38 cm/s |
Log Po/w (iLOGP) : | 1.2 |
Log Po/w (XLOGP3) : | 1.29 |
Log Po/w (WLOGP) : | 1.53 |
Log Po/w (MLOGP) : | 0.58 |
Log Po/w (SILICOS-IT) : | 1.25 |
Consensus Log Po/w : | 1.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.15 |
Solubility : | 1.15 mg/ml ; 0.00703 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.22 |
Solubility : | 0.983 mg/ml ; 0.00603 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.28 |
Solubility : | 0.86 mg/ml ; 0.00527 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.01 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With formic acid In hydrogenchloride; methanol | (a) 1st Stage--Preparation of Benzimidazole-4-carboxylic Acid (Compound NU1067) A mixture of 2,3-diaminobenzoic acid (0.5 g, 3.29 mmol) and formic acid (405 μl, 9.87 mmol) in hydrochloric acid (4M, 10 ml) was heated under reflux for one hour. The precipitate which formed on cooling was collected, redissolved in boiling methanol, and decolorised with activated charcoal. Evaporation of the solvent gave benzoxazole-4-carboxylic acid as a white powder (407.9 mg, 77percent) Found: C, 46.11; H, 3.63; N, 13.27. C8 H6 N2 O2.HCl.0.5 H2 O requires C, 46.28; H, 3.88; N, 13.49percent; δH (d6 -DMSO, 200 MHz) 7.7-7.8 (1H, t, Ar-5H), 8.2-8.3 (2H, dd, Ar-4/6H), 9.65 (1H, s, imidazole-2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | for 4 h; Heating / reflux | Step A: A mixture of 2-amino-3-hydroxybenzoic acid hydrobromide (300 mg, 1.28 mmol), triethyl orthoformate (0.85 mL, 5.1 mmol), pyridinium p-toluenesulfonate (64 mg, 0.26 mmol) and xylenes (15 mL) was refluxed for 4 h. The reaction mixture was cooled to room temperature and concentrated under reduced pressure to afford the benzoxazole-4-carboxylic acid (210 mg, quantitative) as a light yellow solid: 1H NMR (300 MHz, DMSO-d6) δ 13.12 (s, 1H), 8.86 (s, 1H), 8.03 (dd, J=8.1, 0.9 Hz, 1H), 7.92 (dd, J=8.1, 0.9 Hz, 1H), 7.54 (t, J=8.1 Hz, 1H); MS (ESI+) m/z 164 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With formic acid In hydrogenchloride; methanol | (a) 1st Stage--Preparation of Benzimidazole-4-carboxylic Acid (Compound NU1067) A mixture of 2,3-diaminobenzoic acid (0.5 g, 3.29 mmol) and formic acid (405 μl, 9.87 mmol) in hydrochloric acid (4M, 10 ml) was heated under reflux for one hour. The precipitate which formed on cooling was collected, redissolved in boiling methanol, and decolorised with activated charcoal. Evaporation of the solvent gave benzoxazole-4-carboxylic acid as a white powder (407.9 mg, 77percent) Found: C, 46.11; H, 3.63; N, 13.27. C8 H6 N2 O2.HCl.0.5 H2 O requires C, 46.28; H, 3.88; N, 13.49percent; δH (d6 -DMSO, 200 MHz) 7.7-7.8 (1H, t, Ar-5H), 8.2-8.3 (2H, dd, Ar-4/6H), 9.65 (1H, s, imidazole-2H). |
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