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CAS No.: | 162515-68-6 |
---|---|
Name: | 2-[1-(Mercaptomethyl)cyclopropyl]acetic acid |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C6H10O2S |
Molecular Weight: | 146.21 |
Synonyms: | 1-(Mercaptomethyl)cyclopropaneaceticacid;[1-(Mercaptomethyl)cyclopropyl]acetic acid;2-[1-(mercaptomethyl)cyclopropyl acetic acid; |
EINECS: | 420-240-3 |
Density: | 1.229 g/cm3 |
Melting Point: | 42-45 °C |
Boiling Point: | 290.1 °C at 760 mmHg |
Flash Point: | 129.249 °C |
Appearance: | off-white solid |
Hazard Symbols: | Xi |
Risk Codes: | 21/22-34-43-51/53-20/21/22 |
Safety: | 22-26-36/37/39-45-61 |
PSA: | 76.10000 |
LogP: | 1.17110 |
2-[1-(mercaptomethyl)cyclopropyl]acetic acid methyl ester
1-(sulfanylmethyl)cyclopropaneacetic acid
Conditions | Yield |
---|---|
With water; potassium hydroxide at 0 - 20℃; for 3h; | 93% |
Stage #1: 2-[1-(mercaptomethyl)cyclopropyl]acetic acid methyl ester With methanol; sodium hydroxide; water at 70 - 80℃; for 2h; Stage #2: With hydrogenchloride; water at 40℃; pH=3.0 - ~ 4.0; |
C6H9ClO2
1-(sulfanylmethyl)cyclopropaneacetic acid
Conditions | Yield |
---|---|
Stage #1: C6H9ClO2 With thiourea In water for 3h; Reflux; Stage #2: With sodium hydroxide In water for 2h; Reflux; | 91.6% |
1-(sulfanylmethyl)cyclopropaneacetic acid
Conditions | Yield |
---|---|
With sodium hydroxide Reflux; | 91.4% |
Stage #1: 1-(isothiuroniummethyl)cyclopropaneacetonitrile hydrobromide With sodium hydroxide; water for 14h; Heating / reflux; Stage #2: With formic acid In water at -5 - 5℃; pH=3.5 - 4.0; | 76.7% |
C15H19NO2S
1-(sulfanylmethyl)cyclopropaneacetic acid
Conditions | Yield |
---|---|
Stage #1: C15H19NO2S With potassium hydroxide; water at 120℃; for 14h; Stage #2: With hydrogenchloride; water In diethyl ether Product distribution / selectivity; | 80% |
With water In tetrahydrofuran at 80℃; Product distribution / selectivity; | 50% |
1-(Acetylthiomethyl)cyclopropaneacetonitrile
1-(sulfanylmethyl)cyclopropaneacetic acid
Conditions | Yield |
---|---|
With hydrogenchloride; sodium hydroxide In toluene | 11.99 g (82%) |
1-bromomethylcyclopropyl acetic acid methyl ester
1-(sulfanylmethyl)cyclopropaneacetic acid
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1: copper(l) iodide / N,N-dimethyl-formamide / 50 - 60 °C 2: potassium carbonate; methanol / 6 h / Reflux 3: phosphorus tribromide / dichloromethane / 0 - 10 °C 4: acetonitrile / Reflux 5: sodium hydroxide / Reflux View Scheme |
1-(sulfanylmethyl)cyclopropaneacetic acid
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: potassium carbonate; methanol / 6 h / Reflux 2: phosphorus tribromide / dichloromethane / 0 - 10 °C 3: acetonitrile / Reflux 4: sodium hydroxide / Reflux View Scheme |
1-(hydroxymethyl)cyclopropaneacetonitrile
1-(sulfanylmethyl)cyclopropaneacetic acid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: phosphorus tribromide / dichloromethane / 0 - 10 °C 2: acetonitrile / Reflux 3: sodium hydroxide / Reflux View Scheme |
[1-(hydroxymethyl)cyclopropyl]methanol
1-(sulfanylmethyl)cyclopropaneacetic acid
Conditions | Yield |
---|---|
Multi-step reaction with 8 steps 1.1: sulphate-doped anatase / tetrahydrofuran / 45 - 55 °C 2.1: isobutyric acid sodium salt / tetrahydrofuran / 10 - 20 °C / Inert atmosphere 2.2: 0.5 h 3.1: phosphorus tribromide / dichloromethane / 0 - 20 °C 4.1: copper(l) iodide / N,N-dimethyl-formamide / 50 - 60 °C 5.1: potassium carbonate; methanol / 6 h / Reflux 6.1: phosphorus tribromide / dichloromethane / 0 - 10 °C 7.1: acetonitrile / Reflux 8.1: sodium hydroxide / Reflux View Scheme |
1-(sulfanylmethyl)cyclopropaneacetic acid
Conditions | Yield |
---|---|
Multi-step reaction with 7 steps 1.1: isobutyric acid sodium salt / tetrahydrofuran / 10 - 20 °C / Inert atmosphere 1.2: 0.5 h 2.1: phosphorus tribromide / dichloromethane / 0 - 20 °C 3.1: copper(l) iodide / N,N-dimethyl-formamide / 50 - 60 °C 4.1: potassium carbonate; methanol / 6 h / Reflux 5.1: phosphorus tribromide / dichloromethane / 0 - 10 °C 6.1: acetonitrile / Reflux 7.1: sodium hydroxide / Reflux View Scheme |
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The systematic name of Cyclopropaneaceticacid, 1-(mercaptomethyl)- is [1-(sulfanylmethyl)cyclopropyl]acetic acid. With the CAS registry number 162515-68-6, it is also named as [1-(Mercaptomethyl)cyclopropyl]acetic acid; 2-(1-(mercaptomethyl)cyclopropyl)acetic acid. The product's categories are carboxylic acids, organic acids, (intermediate of montelukast), metal isotopes, sulfur & selenium compounds and ring systems. It is off-white solid which is irritative. And it is used as an intermediate of Montelukast.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.538; (12)Molar Refractivity: 37.222 cm3; (13)Molar Volume: 118.981 cm3; (14)Polarizability: 14.756 10-24cm3; (15)Surface Tension: 56.787 dyne/cm; (16)Enthalpy of Vaporization: 58.251 kJ/mol; (17)Vapour Pressure: 0.001 mmHg at 25°C.
People can use the following data to convert to the molecule structure. SMILES: O=C(O)CC1(CS)CC1; InChI: InChI=1/C6H10O2S/c7-5(8)3-6(4-9)1-2-6/h9H,1-4H2,(H,7,8); InChIKey: VFAXPOVKNPTBTM-UHFFFAOYAL. Cyclopropaneaceticacid, 1-(mercaptomethyl)- has many suppliers, such as Nantong Chem-land Co., Ltd. and Shanghai Qiao Chemical Science Co., Ltd..