There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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. : | 199387-77-4 | MDL No. : | MFCD06213013 |
Formula : | C11H11NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SNMYVOUKVPUKIJ-UHFFFAOYSA-N |
M.W : | 173.21 | Pubchem ID : | 11816142 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.09 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 53.64 |
TPSA : | 46.25 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) : | -6.01 cm/s |
Log Po/w (iLOGP) : | 1.51 |
Log Po/w (XLOGP3) : | 1.89 |
Log Po/w (WLOGP) : | 1.85 |
Log Po/w (MLOGP) : | 1.91 |
Log Po/w (SILICOS-IT) : | 2.09 |
Consensus Log Po/w : | 1.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.61 |
Solubility : | 0.427 mg/ml ; 0.00247 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.48 |
Solubility : | 0.569 mg/ml ; 0.00328 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.54 |
Solubility : | 0.0501 mg/ml ; 0.000289 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 | UN#: | 3259 |
Hazard Statements: | H302-H315-H318-H335 | Packing Group: | Ⅲ |
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 |
---|---|---|
100% | With ammonia; hydrogen;nickel; In methanol; water; | 6-Hydroxy-naphthalene-2-carbonitrile was hydrogenated in the presence of Raney Nickel in methanol and aqueous ammonia. The solution was concentrated under reduced pressure to a semi-solid, which was partitioned between ethyl acetate, and water (50 mL each), separated, washed with water (50 mL), brine (50 mL), dried with magnesium sulfate, filtered and concentrated under reduced pressure to a white solid (6-aminomethyl-naphthalen-2-ol, 1.05 g, quantitative). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With triethylamine; In tetrahydrofuran; hexane; | Step 2: 2-Butyl-benzofuran-3-carboxylic acid (6-hydroxy-naphthalen-2-ylmethyl)-amide. 2-Butyl-benzofuran-3-carbonyl chloride (1.54 g, 6.5 mmol), prepared in step 2 of Example 3, in 45 mL of anhydrous THF was added under nitrogen dropwise over 2 h to a solution of 6-aminomethyl-naphthalen-2-ol (1.13 g, 6.5 mmol), prepared in the previous step, and triethylamine (906 μL, 6.5 mmol) in 150 mL of anhydrous THF at room temperature. After the addition the reaction was stirred at room temperature for 20 h (overnight). The solid was removed by filtration and the filtrate concentrated under reduced pressure to give 2.50 g of a brown oil. Purification of the oil on a 90 g KP-SIL 60 Δ Biotage column using 3:1 hexane:ethyl acetate as the eluent gave 2-butyl-benzofuran-3-carboxylic acid (6-hydroxy-naphthalen-2-ylmethyl)-amide (1.88 g, 78%) as a white solid, mp 155-156 C. Elemental Analysis for C24H23NO3 Calc'd: C, 77.19; H, 6.21; N, 3.75 Found: C, 76.99; H, 6.07; N, 3.76 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
25% | In pyridine; dichloromethane; ethyl acetate; | Step 1: 1-Phenyl-5-propyl-1H-pyrazole-4-carboxylic acid (6-hydroxy-naphthalen-2-ylmethyl)-amide. 1-Phenyl-5-propyl-1H-pyrazole-4-carbonyl chloride (2.0 g, 8.0 mmol) in 20 mL of methylene chloride was added under nitrogen at room temperature to a suspension of 6-aminomethyl-naphthalen-2-ol (1.63 g, 9.42 mmol), prepared in step 1 of Example 8, in 75 mL of anhydrous pyridine. After the addition the reaction was stirred at room temperature for 17 h (overnight). The reaction was partitioned between methylene chloride and 1 N HCl. The organic layer was separated and the aqueous layer extracted multiple times with methylene chloride. The combined extracts were dried (MgSO4) and the solvent removed under reduced pressure to give 1.9 g of a brown solid. Recrystallization of the solid one time from ethyl acetate and one time from isopropyl alcohol gave 1-phenyl-5-propyl-1H-pyrazole-4-carboxylic acid (6-hydroxy-naphthalen-2-ylmethyl)-amide (767 mg, 25%) as a tan solid, mp 189-190 C. Elemental Analysis for C24H23N3O2 Calc'd: C, 74.78; H, 6.01; N, 10.90 Found: C, 73.64; H, 5.78; N, 10.77 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32% | With hydrogenchloride; In tetrahydrofuran; methanol; hexane; dichloromethane; ethyl acetate; 2-methyl-1-benzofuran-3-carboxylic acid; | Step 3: 2-Methyl-benzofuran-3-carboxylic acid (6-hydroxy-naphthalen-2-ylmethyl)-amide. 2-Methyl-benzofuran-3-carbonyl chloride, prepared in the previous step, in 50 mL of anhydrous THF was added under nitrogen dropwise over 1.5 h to a solution of 6-aminomethyl-naphthalen-2-ol (1.00 g, 5.79 mmol), prepared in step 1 of Example 8, and triethylamine (811 μL, 5.82 mmol) in 300 mL of anhydrous THF at room temperature. After the addition the reaction was stirred at room temperature for 19 h (overnight). The solvent was removed under reduced pressure. The dark brown residue was partitioned between 400 mL of 20% MeOH in methylene chloride and 1 N HCl. After separating the organic layer, the aqueous layer was extracted three times with 20% MeOH in methylene chloride. The combined extracts were dried (MgSO4) and the solvent removed under reduced pressure to give 1.59 g of a brown solid. The solid was taken up in 50 mL of boiling ethyl acetate, filtered, concentrated to a volume of 25 mL and diluted with 75 mL of hexane. The solid formed was collected by filtration and dried under reduced pressure to give 2-methyl-benzofuran-3-carboxylic acid (6-hydroxy-naphthalen-2-ylmethyl)-amide (606 mg, 32%) as a brown solid, mp 195-198 C. Elemental Analysis for C21H17NO3 Calc'd: C, 76.12; H, 5.17; N, 4.23 Found: C, 74.62; H, 4.95; N, 3.84 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | In pyridine; dichloromethane; | Step 1: 5-(4-Chloro-phenyl)-2-methyl-furan-3-carboxylic acid (6-hydroxy-naphthalen-2-ylmethyl)-amide. 5-(4-Chloro-phenyl)-2-methyl-furan-3-carbonyl chloride (737 mg, 2.89 mmol) in 25 mL of methylene chloride was added under nitrogen dropwise over 30 minutes to a suspension of 6-aminomethyl-naphthalen-2-ol (500 mg, 2.89 mmol), prepared in step 1 of Example 8, in 25 mL of anhydrous pyridine at ice bath temperature. After the addition the ice bath was removed and the reaction stirred at room temperature overnight. The reaction was partitioned between methylene chloride and 1 N HCl. The organic layer was separated and the aqueous layer was extracted with methylene chloride. The combined extracts were dried (MgSO4) and the solvent removed under reduced pressure to give 1.04 g of a brown solid. Purification of the solid on 500 g of silica gel (230-400 mesh) using 10% ethyl acetate-methylene chloride as the eluent gave 5-(4-chloro-phenyl)-2-methyl-furan-3-carboxylic acid (6-hydroxy-naphthalen-2-ylmethyl)-amide (507 mg, 45%) as a tan solid, mp 202-204 C. Elemental Analysis for C23H18ClNO3 Calc'd: C, 70.50; H, 4.63; N, 3.57 Found: C, 69.25; H, 4.67; N, 3.49 |
[ 1261806-12-5 ]
2-(Aminomethyl)-7-hydroxynaphthalene
Similarity: 1.00
[ 223915-93-3 ]
1-(Aminomethyl)-6-hydroxynaphthalene
Similarity: 0.96
[ 1261766-80-6 ]
2-(Aminomethyl)-5-hydroxynaphthalene
Similarity: 0.96
[ 736919-65-6 ]
1-(Aminomethyl)-3-hydroxynaphthalene
Similarity: 0.93
[ 887583-54-2 ]
4-(Aminomethyl)naphthalen-1-ol
Similarity: 0.93
[ 1261806-12-5 ]
2-(Aminomethyl)-7-hydroxynaphthalene
Similarity: 1.00
[ 223915-93-3 ]
1-(Aminomethyl)-6-hydroxynaphthalene
Similarity: 0.96
[ 1261766-80-6 ]
2-(Aminomethyl)-5-hydroxynaphthalene
Similarity: 0.96
[ 736919-65-6 ]
1-(Aminomethyl)-3-hydroxynaphthalene
Similarity: 0.93
[ 887583-54-2 ]
4-(Aminomethyl)naphthalen-1-ol
Similarity: 0.93