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CAS No. : | 1729-99-3 | MDL No. : | MFCD00029357 |
Formula : | C11H7BrO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DMEZDDHJCUHENA-UHFFFAOYSA-N |
M.W : | 251.08 | Pubchem ID : | 72873 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 58.61 |
TPSA : | 37.3 Ų |
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) : | -5.6 cm/s |
Log Po/w (iLOGP) : | 1.82 |
Log Po/w (XLOGP3) : | 3.14 |
Log Po/w (WLOGP) : | 3.3 |
Log Po/w (MLOGP) : | 3.32 |
Log Po/w (SILICOS-IT) : | 3.0 |
Consensus Log Po/w : | 2.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.84 |
Solubility : | 0.0365 mg/ml ; 0.000145 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.59 |
Solubility : | 0.0641 mg/ml ; 0.000255 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.3 |
Solubility : | 0.0125 mg/ml ; 0.0000497 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.32 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-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 |
---|---|---|
84% | Stage #1: With acetic acid In water at 0℃; for 0.166667 h; Stage #2: With bromine; sodium bromide In water at 0 - 100℃; |
To a mixture of 3.9 mL (67 mmol) of acetic acid and 0.40 mL (22.2 mmol) of H2O was added with stirring 1.0 g (2.70 mmol) of anhydro-8-hydroxymercuri-1-naphthoic acid26 and the suspension was stirred at 0 °C for 10 min. A solution of 0.89 g (8.66 mmol) of NaBr in 3.2 mL of water and 0.43 g (2.70 mmol) of bromine were added sequentially and the reaction was slowly heated to 100 °C. After cooling to ambient temperature the mixture was poured into ice and 0.57 g (84percent) of 8-bromo-1-naphthoic acid was filtered out as a cream colored solid: mp 173-174 °C (lit. mp 174-175 °C26); 1H NMR (500 MHz, DMSO-d6) δ 7.49 (t, J = 7.8 Hz, 1H), 7.61 (t, J = 7.3 Hz, 1H), 7.68 (d, J = 7.0 Hz, 1H), 7.96 (d, J = 7.3 Hz, 1H), 8.07 (d, J = 8.0 Hz, 1H), 8.11 (d, J = 8.0 Hz, 1H), 13.32 (s, 1H); 13C NMR (125.77 MHz, DMSO-d6) δ 119.3, 126.3, 127.6, 128.0, 128.3, 129.4, 131.2, 133.6, 133.9, 135.7, 171.3. |
[ 16650-55-8 ]
4-Bromo-1-naphthalenecarboxylic acid
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