Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 90322-32-0 | MDL No. : | MFCD09759125 |
Formula : | C9H7NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ICISTTBZCYNXMA-UHFFFAOYSA-N |
M.W : | 177.16 | Pubchem ID : | 23282284 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.93 |
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) : | -6.18 cm/s |
Log Po/w (iLOGP) : | 1.57 |
Log Po/w (XLOGP3) : | 1.69 |
Log Po/w (WLOGP) : | 1.83 |
Log Po/w (MLOGP) : | 0.9 |
Log Po/w (SILICOS-IT) : | 1.69 |
Consensus Log Po/w : | 1.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.45 |
Solubility : | 0.629 mg/ml ; 0.00355 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.63 |
Solubility : | 0.411 mg/ml ; 0.00232 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.67 |
Solubility : | 0.376 mg/ml ; 0.00212 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
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: |
* 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 |
---|---|---|
65% | Stage #1: With lithium hydroxide monohydrate; water In tetrahydrofuran; methanol at 25℃; for 3 h; Stage #2: With hydrogenchloride In tetrahydrofuran; methanol |
To a solution of methyl 2-methylbenzo[d]oxazole-5-carboxylate (0.50 g, 2.6 mmol) in tetrahydrofuran/methanol/water (1: 1 : 1, 15 mL) was added lithium hydroxide hydrate (0.22 g, 5.2 mmol). The resulting mixture was stirred at 25 °C for 3 hours. On completion, the mixture was acidified by hydrochloric acid, resulting in formation of a solid. The solid was collected by filtration, washed with water and dried in vacuo. The residue was purified by silica gel chromatography [petroleum ether: ethyl acetate = 1 : 1] to give compound B-129 (0.30 g, 65percent yield) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | at 65℃; for 5 h; | 2-methyl benzooxazol-5-carboxylic acid: A mixture of 3-amino-4-hydroxybenzoic acid (1.5 g, 9.79 mmol) and trimethyl orthoacetate (15 mL, large excess) was heated at 65° C. for 5 hrs under argon. The reaction mixture was cooled to room temperature, filtered, washed with hexanes. The filtrate was concentrated in vacuo to afford the product as a yellow solid (1.4 g, 80percent): 1H NMR (500 MHz, CD3OD) δ 8.26 (d, J=1.7 Hz, 1H), 8.07 (dd, J=8.5, 1.6 Hz, 1H), 7.67 (d, J=8.2 Hz, 1H), 2.67 (s, 1H); MS(APCI, M+1): 178.10. |
[ 154235-77-5 ]
Benzo[d]oxazole-6-carboxylic acid
Similarity: 0.88
[ 13452-14-7 ]
2-Methyl-1,3-benzoxazole-6-carboxylic acid
Similarity: 0.86
[ 15112-41-1 ]
Benzo[d]oxazole-5-carboxylic acid
Similarity: 0.78
[ 136663-38-2 ]
(2-Methylbenzo[d]oxazol-5-yl)methanol
Similarity: 0.91
[ 154235-77-5 ]
Benzo[d]oxazole-6-carboxylic acid
Similarity: 0.88
[ 13452-14-7 ]
2-Methyl-1,3-benzoxazole-6-carboxylic acid
Similarity: 0.86
[ 13676-47-6 ]
2-(4-Aminophenyl)benzo[d]oxazol-5-amine
Similarity: 0.81
[ 864274-04-4 ]
2-Methylbenzo[d]oxazole-6-carbaldehyde
Similarity: 0.79