CAS No.33996-33-7,Oxaceprol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	33996-33-7
Name:	Oxaceprol
Article Data:	7

Formula:	C₇H₁₁NO₄
Molecular Weight:	173.169
Synonyms:	L-Proline,1-acetyl-4-hydroxy-, trans-;Proline, 1-acetyl-4-hydroxy-, L- (7CI,8CI);(R)-N-Acetyl-4-hydroxy-L-proline;AHP 200;CO 61;Jonctum;N-Acetyl-4-hydroxy-L-proline;N-Acetyl-trans-4-hydroxy-L-proline;N-Acetylhydroxyproline;Oxaceprol;trans-N-Acetyl-4-hydroxy-L-proline;L-Proline,1-acetyl-4-hydroxy-, (4R)-;
EINECS:	251-780-6
Density:	1.439 g/cm³
Melting Point:	132-133 °C (dec.)(lit.)
Boiling Point:	442.1 °C at 760 mmHg
Flash Point:	221.2 °C
Appearance:	White fine crystals
Hazard Symbols:	Xi
Risk Codes:	41
Safety:	26-36
PSA:	77.84000
LogP:	-1.00940

Synthetic route

: 108-24-7
acetic anhydride

: 51-35-4
4R-4-hydroxyproline

: 33996-33-7
oxaceprol

Conditions

Conditions	Yield
In water at 40 - 50℃; for 3h;	70%
With acetic acid
In dichloromethane

: 43176-83-6
(2S,4R)-N-acetyl-4-benzoyloxy-proline

: 33996-33-7
oxaceprol

Conditions

Conditions	Yield
With sodium hydroxide

: 51-35-4
4R-4-hydroxyproline

: 33996-33-7
oxaceprol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: aqueous NaOH / 0 °C / anschliessend Behandeln mit Benzoylchlorid 2: aqueous NaOH View Scheme

: 64-17-5
ethanol

: 33996-33-7
oxaceprol

: 33996-28-0
(2S,4R)-1-acetyl-4-hydroxyproline ethyl ester

Conditions

Conditions	Yield
With acetyl chloride Reflux;	99%

: 33996-33-7
oxaceprol

: 72485-25-7
(1S,4S)-5-acetyl-2-oxa-5-azabicyclo<2.2.1>heptan-3-one

Conditions

Conditions	Yield
	90%
With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran Ambient temperature;	70%

: 18162-48-6
tert-butyldimethylsilyl chloride

: 33996-33-7
oxaceprol

: 130680-40-9
(4R)-1-Acetyl-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-L-proline

Conditions

Conditions	Yield
Stage #1: tert-butyldimethylsilyl chloride; oxaceprol With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 0 - 20℃; Stage #2: With sodium hydroxide In tetrahydrofuran; methanol; water at 20℃; for 1.5h; Stage #3: With hydrogenchloride In tetrahydrofuran; methanol; water pH=3;	84%
Stage #1: tert-butyldimethylsilyl chloride; oxaceprol With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 0 - 10℃; for 1h; Stage #2: With water In acetonitrile for 0.416667h;

: 33996-33-7
oxaceprol

: 444313-67-1
(1R,4R)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

Conditions

Conditions	Yield
With acetic anhydride at 90℃; for 7h;	82%
With acetic anhydride at 20 - 90℃; for 71h; Inert atmosphere;	45%

: 98-88-4
benzoyl chloride

: 33996-33-7
oxaceprol

: 43176-83-6
(2S,4R)-N-acetyl-4-benzoyloxy-proline

Conditions

Conditions	Yield
With pyridine for 2h; Ambient temperature;	75%

: 67-56-1
methanol

: 33996-33-7
oxaceprol

: 67943-19-5
methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; Inert atmosphere;	66%
With thionyl chloride at 0℃; Reflux;	29%

: 100-46-9
benzylamine

: 33996-33-7
oxaceprol

: (2S,4R)-1-acetyl-N-benzyl-4-hydroxypyrrolidine-2-carboxamide

Conditions

Conditions	Yield
With tris(2,2,2-trifluoroethyl) borate at 100℃; under 760.051 Torr; for 5h;	50%

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Specification

1. Introduction of N-Acetyl-L-hydroxyproline

N-Acetyl-L-hydroxyproline, with the IUPAC name of (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid, is one kind of powder. The product's categories are Pyrrole; API Intermediates; Amino Acids; Hydroxyproline [Hyp]; Peptide Synthesis; Proline Derivatives; Unnatural Amino Acid Derivatives. It is white crystalline powder which is soluble in water. And AC-HYP-OH is an anti-inflammatory drug used in the treatment of osteoarthritis. Additionally, it should be sealed in the container and stored at the normal temperature.

2. Properties of N-Acetyl-L-hydroxyproline

The other characteristics of AC-HYP-OH can be summarized as: (1)ACD/LogP: -2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.33; (4)ACD/LogD (pH 7.4): -5.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.56; (13)Molar Refractivity: 38.91 cm³; (14)Molar Volume: 120.2 cm³; (15)Polarizability: 15.42×10^-24 cm³; (16)Surface Tension: 69.6 dyne/cm; (17)Enthalpy of Vaporization: 80.74 kJ/mol; (18)Vapour Pressure: 1.13E-09 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 173.068808; (21)MonoIsotopic Mass: 173.068808; (22)Topological Polar Surface Area: 77.8; (23)Heavy Atom Count: 12; (24)Complexity: 216.

3. Structure Descriptors of N-Acetyl-L-hydroxyproline

You could convert the following datas into the molecular structure:
1. SMILES:O=C(N1[C@H](C(=O)O)C[C@@H](O)C1)C
2. InChI:InChI=1/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1
3. InChIKey:BAPRUDZDYCKSOQ-RITPCOANBI

4. Safety Information of N-Acetyl-L-hydroxyproline

Hazard Codes: Xi
Risk Statements: 41
Safety Statements: 26-36
WGK Germany: 3
F: 10

When you are using this chemical, please be cautious about it as the following:
It may cause serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.