[ CAS No. 1028252-16-5 ] {[proInfo.proName]}

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Quality Control of [ 1028252-16-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1028252-16-5 ]

Product Details of [ 1028252-16-5 ]

CAS No. :	1028252-16-5	MDL No. :	MFCD25563235
Formula :	C₁₆H₂₂N₂O₆S₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	402.49	Pubchem ID :	-
Synonyms :

Safety of [ 1028252-16-5 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1028252-16-5 ]

* 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.

Upstream synthesis route of [ 1028252-16-5 ]
Downstream synthetic route of [ 1028252-16-5 ]

[ 1028252-16-5 ] Synthesis Path-Upstream 1~1

1
[ 1028252-16-5 ]
[ 1206524-85-7 ]
[ 1350514-68-9 ]

Reference： [1] Patent: EP2764866, 2014, A1, . Location in patent: Paragraph 0190
[2] Patent: WO2015/57611, 2015, A1, . Location in patent: Page/Page column 45-46

[ 1028252-16-5 ] Synthesis Path-Downstream 1~1

1
[ 1028252-16-5 ]
[ 1206524-85-7 ]
[ 1350514-68-9 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In tetrahydrofuran; N,N-dimethyl acetamide; at 0 - 20℃;	Macrocyclic acid hemihydrate 19 (10.16 g, 18.03 mmol) was dissolved in THF (50 - 90 mL). The solution was azetropically dried at a final volume of 100 mL. Sulfonamide pTSA salt 20 (7.98 g, 1.983 mmol) followed by DMAc (15 mL) was added at ambient temperature. The batch was cooled to 0-10 C and pyridine (10 mL) was added dropwise. Then, EDC HCl (4.49 g, 23.44 mmol) was added in portions or one portion at 0-10 C. The reaction mixture was aged at 0-10 C for 1 hour, then warmed to 15-20 C for 2-4 hours. MeOAc (100 mL) followed by 15wt% citirc acid in 5% NaCl in water (50 mL) was added, while the internal temperature was maintained to < 25 C with external cooling. The separated organic phase was washed with 15wt% citirc acid in 5% NaCl in water (50 mL) followed by 5% NaCl (50 mL). The organic phase wassolvent switched to acetone at a final volume of -80 mL. Water (10 mL) was added dropwise at 35-40 C. The batch was seeded with Compound A monohydrate form III (?10 mg) and aged for 0.5 -1 hour at 35-40 C. Additional water (22 mL) was added dropwise over 2-4 hours at 35-40 C. The slurry was aged at 20 C for 2-4 hours before filtration. The wet cake was displacement washed with 60% acetone in water (40 mL x 2). Suction dry at ambient temperature gave Compound A monohydrate form III as a white solid. 1H NMR (400 MHz, CDCl3) delta 9.95 (s, br, 1 H), 7.81 (d, J = 9.1 Hz, 1 H), 7.18 (dd, J = 9.1, 2.7 Hz, 1 H), 7.16 (s, br, 1 H), 7.13 (d, J - 2.7 Hz, 1 H), 5.96 (t, J = 3.8 Hz, 1 H), 5.72 (m, 1 H), 5.68 (d, J = 10.1 Hz, 1 H), 5.19 (d, J = 17.1 Hz, 1 H), 5.07 (d, J = 10.1 Hz, 1 H), 4.52 (d, J = 11.4 Hz, 1 H), 4.45 (d, J = 9.8 Hz, 1 H), 4.36 (d, J = 10.5, 6.9 Hz, 1 H), 4.05 (dd, J = 11.5, 3.9 Hz, 1 H), 3.93 (s, 3 H), 3.78 (m, 1 H), 2.90 (m, 1 H), 2.82 (tt, J = 8.0, 4.8 Hz, 1 H), 2.74 (dt, J = 13.2, 4.8 Hz, 1 H), 2.59 (dd, J = 14.0,6.7 Hz, 1 H), 2.40 (ddd, J =14.0, 10.6, 4.0 Hz, 1 H), 2.10 (dd, J = 17.7, 8.7 Hz, I H), 1.98 (2 H, mono hydrate H20), 1.88 (dd, J 8.2, 5.9 Hz, 1 HO, 1.74 (m, 3 H), 1.61 (m, 1 H), 1.50 (m, 3 H), 1.42 (dd, J = 9.6, 5.8 Hz, 1 H), 1.22 (m, 2 H), 1.07 (s, 9 H), 0.95 (m, 4 H), 0.69 (m, 1 H), 0.47 (m, 1 H). 13C NMR (100 MHz, CDCl3) delta 173.5, 172.1, 169.1, 160.4, 157.7, 154.9, 148.4, 141.0, 134.3, 132.7, 129.1, 118.8, 118.7, 106.5, 74.4, 59.6, 59.4, 55.8, 55.5, 54.9, 41.8, 35.4, 35.3, 35.2, 34.3, 31.2, 30.7, 29.5, 28.6, 28.2, 26.6, 22.6, 18.7, 11.2, 6.31, 6.17. HPLC conditions: Ascentis Express Column, 10 cm x 4.6mm x 2.7mum; Column temperature of 40 C; Flow rate of 1.8 mL/min; and Wavelength of 215 nm
	With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In tetrahydrofuran; N,N-dimethyl acetamide; at 0 - 20℃;	Macrocyclic acid hemihydrate, the product of Example 15 (10.16 g, 18.03 mmol) was dissolved in THF (50 mL to 90 mL). The solution was azetropically dried at a final volume of 100 mL. Sulfonamide pTSA salt (7.98 g, 1.983 mmol) followed by DMAc (15 mL) was added at RT. The batch was cooled to 0C to 10C, and pyridine (10 mL) was added dropwise. Then, EDC HCl (4.49 g, 23.44 mmol) was added in portions or one portion at 0C to 10C. The reaction mixture was aged at 0C to 10C for 1 h, and then warmed to 15C to 20C for 2 h to 4 h. MeOAc (100 mL) followed by 15 wt% citric acid in 5% NaCl in water (50 mL) was added, while the internal temperature was maintained to < 25C with external cooling. The separated organic phase was washed with 15 wt% citric acid in 5% NaCl in water (50 mL) followed by 5% NaCl (50 mL). The organic phase was solvent-switched to acetone at a final volume of ~80 mL. Water (10 mL) was added dropwise at 35C to 40C. The batch was seeded with Compound A monohydrate form III (~10 mg) and aged for 0.5 h tol h at 35C to 40C. Additional water (22 mL) was added dropwise over 2 h to 4 h at 35C to 40C. The slurry was aged at 20C for 2 h to 4 h before filtration. The wet cake was displacement washed with 60% acetone in water (2x 40 mL). Suction drying at RT gave Compound A monohydrate form III as a white solid. XH NMR (400 MHz, CDC13) delta 9.95 (s, br, 1 H), 7.81 (d, J = 9.1 Hz, 1 H), 7.18 (dd, J = 9.1, 2.7 Hz, 1 H), 7.16 (s, br, 1 H), 7.13 (d, J = 2.7 Hz, 1 H), 5.96 (t, J = 3.8 Hz, 1 H), 5.72 (m, 1 H), 5.68 (d, J = 10.1 Hz, 1 H), 5.19 (d, J = 17.1 Hz, 1 H), 5.07 (d, J = 10.1 Hz, 1 H), 4.52 (d, J = 11.4 Hz, 1 H), 4.45 (d, J = 9.8 Hz, 1 H), 4.36 (d, J = 10.5, 6.9 Hz, 1 H), 4.05 (dd, J = 11.5, 3.9 Hz, 1 H), 3.93 (s, 3 H), 3.78 (m, 1 H), 2.90 (m, 1 H), 2.82 (tt, J = 8.0, 4.8 Hz, 1 H), 2.74 (dt, J = 13.2, 4.8 Hz, 1 H), 2.59 (dd, J = 14.0, 6.7 Hz, 1 H), 2.40 (ddd, J = 14.0, 10.6, 4.0 Hz, 1 H), 2.10 (dd, J = 17.7, 8.7 Hz, 1 H), 1.98 (2 H, mono hydrate H20), 1.88 (dd, J 8.2, 5.9 Hz, 1 HO, 1.74 (m, 3 H), 1.61 (m, 1 H), 1.50 (m, 3 H), 1.42 (dd, J = 9.6, 5.8 Hz, 1 H), 1.22 (m, 2 H), 1.07 (s, 9 H), 0.95 (m, 4 H), 0.69 (m, 1 H), 0.47 (m, 1 H). 1 C NMR (100 MHz, CDC13) delta 173.5, 172.1, 169.1, 160.4, 157.7, 154.9, 148.4, 141.0, 134.3, 132.7, 129.1, 118.8, 118.7, 106.5, 74.4, 59.6, 59.4, 55.8, 55.5, 54.9, 41.8, 35.4, 35.3, 35.2, 34.3,. 31.2, 30.7, 29.5, 28.6, 28.2, 26.6, 22.6, 18.7, 11.2, 6.31, 6.17. HPLC conditions: Ascentis Express Column, 10 cm x 4.6 mm, 2.7 muetaiota; Column temperature of 40C; Flow rate of 1.8 mL/min; and Wavelength of 215 nm. Gradiant: mm 0.1% PO4 0 20 80 5 55 45 15 55 45 25 95 5 27 95 5 27.1 20 80 32 20 80 Retention time: mm. Compound A 14.50

Reference： [1]Patent: EP2764866,2014,A1 .Location in patent: Paragraph 0190
[2]Patent: WO2015/57611,2015,A1 .Location in patent: Page/Page column 45-46

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Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
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Code	Phrase
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P321
P322
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P378
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H412	Harmful to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1028252-16-5 ] {[proInfo.proName]}

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[ 1028252-16-5 ] Synthesis Path-Upstream 1~1

[ 1028252-16-5 ] Synthesis Path-Downstream 1~1

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