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N-(2-Hydroxyethyl)piperazine(CAS No. 103-76-4)

N-(2-Hydroxyethyl)piperazine C6H14N2O (cas 103-76-4) Molecular Structure

103-76-4 Structure

Identification and Related Records

【Name】
N-(2-Hydroxyethyl)piperazine
【CAS Registry number】
103-76-4
【Synonyms】
1-Piperazineethanol
1-(2-Hydroxyethyl)piperazine
2-piperazin-1-ylethanol
2-(1-Piperazino)ethanol
Hydroxyethyl piperazine
N-(2-Hydroxyethyl) piperazine
【EINECS(EC#)】
203-142-3
【Molecular Formula】
C6H14N2O (Products with the same molecular formula)
【Molecular Weight】
130.19
【Inchi】
InChI=1/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2
【InChIKey】
WFCSWCVEJLETKA-UHFFFAOYSA-N
【Canonical SMILES】
C1CN(CCN1)CCO
【MOL File】
103-76-4.mol

Chemical and Physical Properties

【Appearance】
clear to pale yellow liquid
【Density】
1.061
【Melting Point】
-38.5℃
【Boiling Point】
245-246℃
【Vapour】
0.0322mmHg at 25°C
【Refractive Index】
1.5055-1.5075
【Flash Point】
135℃
【Water】
MISCIBLE
【Solubilities】
Miscible <
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29335995
【Storage temp】
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:130.18816 [g/mol]
Molecular Formula:C6H14N2O
XLogP3-AA:-1.1
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:2
Exact Mass:130.110613
MonoIsotopic Mass:130.110613
Topological Polar Surface Area:35.5
Heavy Atom Count:9
Formal Charge:0
Complexity:71.5
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:2
Feature 3D Cation Count:2
Feature 3D Ring Count:1
Effective Rotor Count:3.2
Conformer Sampling RMSD:0.6
CID Conformer Count:7

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R38;R41
【Safety Statements 】
S26;S37/39
【Hazard Note】

Irritant

【Safety】
Hazard Codes:Xi
Risk Statements:36/37/38-41-38
36/37/38:Irritating to eyes, respiratory system and skin
41:Risk of serious damage to eyes
38:Irritating to the skin
Safety Statements:26-36/39-37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/39:Wear suitable protective clothing and eye/face protection
37/39:Wear suitable protective clothing, gloves and eye/face protection
WGK Germany:1
Hazard Note:Irritant
HS Code:29335995
【Transport】
200kgs
【Specification】

The 1-(2-Hydroxyethyl)piperazine, with its CAS registry number 103-76-4, has the IUPAC name of 2-piperazin-1-ylethanol. For being a kind of clear colorless to pale yellow oily liquid, it is usually applied in organic synthesis, with its product categories including Piperaizine.

The characteristics of this chemical are as below: (1)ACD/LogP: -0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.43; (4)ACD/LogD (pH 7.4): -2.15; (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: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 15.71; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 36.22 cm3; (15)Molar Volume: 128.6 cm3; (16)Polarizability: 14.35×10-24 cm3; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.012 g/cm3; (19)Flash Point: 101.9 °C; (20)Enthalpy of Vaporization: 56.01 kJ/mol; (21)Boiling Point: 245 °C at 760 mmHg; (22)Vapour Pressure: 0.00492 mmHg at 25°C; (23)Exact Mass: 130.110613; (24)MonoIsotopic Mass: 130.110613; (25)Topological Polar Surface Area: 35.5; (26)Heavy Atom Count: 9; (27)Complexity: 71.5; (28)Covalently-Bonded Unit Count: 1.

Production method of this chemical: 4-(2-hydroxy-ethyl)-piperazine-1-carboxylic acid 3-methyl-but-2-enyl ester could react to produce 2-piperazin-1-yl-ethanol. This?reaction could?happen in the presence of the reagent of diethylamine, the catalytic agent of Pd(0) (in situ from Pd(OAc)2 and m.sulfonated triphenylphosphine) and the solvent of H2O and acetonitrile. This?needs the?reaction time of 15 min in the condition of?5 molpercent catalyst.

Use of this chemical: 1-(2-Hydroxyethyl)piperazine could react with 2,3-dihydro-benzo[1,4]dioxine-2-carboxylic acid ethyl ester to produce (2,3-dihydro-benzo[1,4]dioxin-2-yl)-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-methanone. This reaction needs the reaction time of 3 hour(s) and the reaction temp. of 110 ℃ with its?yield of?98%.

When you are dealing with this chemical, you should be cautious. For being a kind of irritant chemical which may cause inflammation to the skin or other mucous membranes, it is irritating to eyes, respiratory system and skin and may have risk of serious damage to eyes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: C1CN(CCN1)CCO
(2)InChI: InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2
(3)InChIKey: WFCSWCVEJLETKA-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 3720mg/kg (3720mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(5), Pg. 67, 1980.
mouse LD50 intraperitoneal 100mg/kg (100mg/kg) ? National Technical Information Service. Vol. AD277-689,
rabbit LD50 oral 3350mg/kg (3350mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(5), Pg. 67, 1980.
rabbit LD50 skin > 5mL/kg (5mL/kg) ? Union Carbide Data Sheet. Vol. 1/6/1970,
rat LD50 oral 4920uL/kg (4.92mL/kg) ? American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.
?

【Report】

The 1-(2-Hydroxyethyl)piperazine, with its CAS registry number 103-76-4, has the IUPAC name of 2-piperazin-1-ylethanol. For being a kind of clear colorless to pale yellow oily liquid, it is usually applied in organic synthesis, with its product categories including Piperaizine.

The characteristics of this chemical are as below: (1)ACD/LogP: -0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.43; (4)ACD/LogD (pH 7.4): -2.15; (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: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 15.71; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 36.22 cm3; (15)Molar Volume: 128.6 cm3; (16)Polarizability: 14.35×10-24 cm3; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.012 g/cm3; (19)Flash Point: 101.9 °C; (20)Enthalpy of Vaporization: 56.01 kJ/mol; (21)Boiling Point: 245 °C at 760 mmHg; (22)Vapour Pressure: 0.00492 mmHg at 25°C; (23)Exact Mass: 130.110613; (24)MonoIsotopic Mass: 130.110613; (25)Topological Polar Surface Area: 35.5; (26)Heavy Atom Count: 9; (27)Complexity: 71.5; (28)Covalently-Bonded Unit Count: 1.

Production method of this chemical: 4-(2-hydroxy-ethyl)-piperazine-1-carboxylic acid 3-methyl-but-2-enyl ester could react to produce 2-piperazin-1-yl-ethanol. This?reaction could?happen in the presence of the reagent of diethylamine, the catalytic agent of Pd(0) (in situ from Pd(OAc)2 and m.sulfonated triphenylphosphine) and the solvent of H2

Use of this chemical: 1-(2-Hydroxyethyl)piperazine could react with 2,3-dihydro-benzo[1,4]dioxine-2-carboxylic acid ethyl ester to produce (2,3-dihydro-benzo[1,4]dioxin-2-yl)-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-methanone. This reaction needs the reaction time of 3 hour(s) and the reaction temp. of 110 ℃ with its?yield of?98%.

When you are dealing with this chemical, you should be cautious. For being a kind of irritant chemical which may cause inflammation to the skin or other mucous membranes, it is irritating to eyes, respiratory system and skin and may have risk of serious damage to eyes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: C1CN(CCN1)CCO
(2)InChI: InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2
(3)InChIKey: WFCSWCVEJLETKA-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 3720mg/kg (3720mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(5), Pg. 67, 1980.
mouse LD50 intraperitoneal 100mg/kg (100mg/kg) ? National Technical Information Service. Vol. AD277-689,
rabbit LD50 oral 3350mg/kg (3350mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(5), Pg. 67, 1980.
rabbit LD50 skin > 5mL/kg (5mL/kg) ? Union Carbide Data Sheet. Vol. 1/6/1970,
rat LD50 oral 4920uL/kg (4.92mL/kg) ? American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.
?

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