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. : | 18595-13-6 | MDL No. : | MFCD11505989 |
Formula : | C9H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HCLLOQLXKCCWLJ-UHFFFAOYSA-N |
M.W : | 165.19 | Pubchem ID : | 583916 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.09 |
TPSA : | 52.32 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) : | -5.88 cm/s |
Log Po/w (iLOGP) : | 1.85 |
Log Po/w (XLOGP3) : | 2.01 |
Log Po/w (WLOGP) : | 1.37 |
Log Po/w (MLOGP) : | 1.64 |
Log Po/w (SILICOS-IT) : | 1.44 |
Consensus Log Po/w : | 1.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.37 |
Solubility : | 0.707 mg/ml ; 0.00428 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.74 |
Solubility : | 0.304 mg/ml ; 0.00184 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.49 |
Solubility : | 0.531 mg/ml ; 0.00321 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
97% | With hydrogen In methanol; water at 0 - 25℃; for 1.5 h; | A mixture of methyl 2-methyl-6-nitrobenzoate (3.80g, 19.5 mmol) and 10percent palladium-carbon (containing 50percent water) (1.03g) was stirred under a hydrogen atmosphere in methanol (20mL) at 20-25°C for 1.5 hours. After filtering off palladium-carbon, the solvent was distilled off under reduced pressure to give methyl 2-amino-6-methylbenzoate (3.13g, 97percent). 1H-NMR (CDCl3) δ:2.43(3H,s), 3.88(3H,s), 2.37(3H,s), 6.52(1H,s), 6.54(1H,s), 7.08(1H,t,J=7.9Hz) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | at 20℃; for 1.5 h; | Example 130 Synthesis of (+/-)-Isopropyl 5- [acetyl- (3, 5-bistrifluoromethylbenzyl) amino] -6-methyl- tetrahydrobenzo [b] azepine-1-carboxylate Step 1. Preparation of 2-Amino-6-methyl-benzoic acid methyl ester. Dissolve 2-Amino-6-methyl-benzoic acid (3.00 g, 19.8 mmol) in ethylacetate (100 mL) and ethanol (100 mL) and add (trimethylsilyl) diazomethane (19.8 mL, 39.7 mmol, 2M in hexane) at room temperature and stir the solution for 1 h 30 min. Remove the solvent under reduced pressure to afford the title compound (3.30 g, quantitative). lH NMR (CDC13, 300 MHz) S 2.43 (s, 3H), 3.89 (s, 3H), 5.11 (brs, 2H), 6.52 (m, 2H), 7.08 (t, J = 7.7 Hz, 1H). MS (ES+): 166 (M+H). |
16.5 g | at 20℃; for 4 h; | 2.0 M diethyl ether solution of trimethylsilyldiazomethane was added under ice cooling to a mixture of 15.1 g of 2-amino-6-methylbenzoic acid, 150 mL of ethyl acetate, 150 mL of ethanol. After the mixture was stirred at ambient temperature for 4 hr, the reaction mixture was concentrated under reduced pressure to obtain 16.5 g of methyl 2-amino-6-methyl benzoate. Methyl 2-amino-6-methylbenzoate 1H-NMR (CDCl3) δ: 6.94 (1H, t, J = 8.0 Hz), 6.40-6.38 (2H, m), 4.96 (2H, s), 3.75 (3H, s), 2.29 (3H, s). |
[ 22223-49-0 ]
Methyl 2-amino-3-methylbenzoate
Similarity: 0.98
[ 85743-02-8 ]
2-Amino-4-(methoxycarbonyl)benzoic acid
Similarity: 0.98
[ 58677-05-7 ]
Ethyl 2-amino-5-methylbenzoate
Similarity: 0.96
[ 22223-49-0 ]
Methyl 2-amino-3-methylbenzoate
Similarity: 0.98
[ 85743-02-8 ]
2-Amino-4-(methoxycarbonyl)benzoic acid
Similarity: 0.98
[ 58677-05-7 ]
Ethyl 2-amino-5-methylbenzoate
Similarity: 0.96
[ 22223-49-0 ]
Methyl 2-amino-3-methylbenzoate
Similarity: 0.98
[ 85743-02-8 ]
2-Amino-4-(methoxycarbonyl)benzoic acid
Similarity: 0.98
[ 58677-05-7 ]
Ethyl 2-amino-5-methylbenzoate
Similarity: 0.96