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1-Piperidinecarboxylicacid, 4-amino-, 1,1-dimethylethyl ester(CAS No. 87120-72-7)

1-Piperidinecarboxylicacid, 4-amino-, 1,1-dimethylethyl ester C10H20N2O2 (cas 87120-72-7) Molecular Structure

87120-72-7 Structure

Identification and Related Records

【Name】
1-Piperidinecarboxylicacid, 4-amino-, 1,1-dimethylethyl ester
【Iupac name】
tert-butyl 4-aminopiperidine-1-carboxylate
【CAS Registry number】
87120-72-7
【Synonyms】
1,1-Dimethylethyl4-amino-1-piperidinecarboxylate
1-(t-Butoxycarbonyl)-4-aminopiperidine
1-tert-Butoxycarbonyl-4-aminopiperidine
4-Amino-1-(tert-butyloxycarbonyl)piperidine
4-Amino-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
4-Amino-1-tert-butoxycarbonylpiperidine
4-Amino-N-Boc-piperidine
4-Aminopiperidine-1-carboxylic acid tert-butyl ester
N-Boc-4-aminopiperidine
N-tert-Butoxycarbonyl-4-aminopiperidine
[N-(tert-Butoxycarbonyl)piperidin-4-yl]amine
tert-Butyl4-aminopiperidine-1-carboxylate
【Molecular Formula】
C10H20N2O2 (Products with the same molecular formula)
【Molecular Weight】
200.28
【Inchi】
InChI=1/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h8H,4-7,11H2,1-3H3/p+1
【Canonical SMILES】
CC(C)(C)OC(=O)N1CCC(CC1)N
【MOL File】
87120-72-7.mol

Chemical and Physical Properties

【Appearance】
White powder
【Density】
1.041 g/cm3
【Melting Point】
50℃
【Boiling Point】
80/0.037mm 277.3 °C at 760 mmHg
【Flash Point】
121.5 °C
【Computed Properties】
Molecular Weight:200.278 [g/mol]
Molecular Formula:C10H20N2O2
XLogP3-AA:0.7
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:2
Exact Mass:200.152478
MonoIsotopic Mass:200.152478
Topological Polar Surface Area:55.6
Heavy Atom Count:14
Formal Charge:0
Complexity:203
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:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:4.2
Conformer Sampling RMSD:0.6
CID Conformer Count:22

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R20/21/22;R36/37/38
【Safety Statements 】
S22;S26;S36/37/39
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

【Safety】
Hazard Codes:Xn,Xi
Risk Statements:22-37/38-41-36/37/38-20/21/22-20/21/2236/37/38
22:Harmful if swallowed
37/38:Irritating to eyes, respiratory system and skin
41:Risk of serious damage to eyes
36/37/38:Irritating to eyes, respiratory system and skin
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
Safety Statements:26-36/37/39-22-222636/37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
22:Do not breathe dust
WGK Germany:2
HazardClass:IRRITANT
Hazard Note:Irritant
【Specification】

The?4-Amino-1-boc-piperidine?is the chemical compound with the formula C10H20N2O2. Its molecular weight is 200.28. It is white to light yellow crystal powder.?With cas registry number of?87120-72-7, it belongs to the categories of?(1)Amino acid; (2)Amines; (3)blocks; (4)Amines and Anilines; (5)Piperidines, Piperidones,Piperazines; (6)pharmacetical; (7)Pyrans, Piperidines & Piperazines; (8)API intermediates; (9)Piperidines; (10)Piperazine; (11)Pyrans, Piperidines & Piperazines.

Physical properties of?4-Amino-1-boc-piperidine are:?(1) ACD/LogP: 1.09 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): ; (4) ACD/LogD (pH 7.4): ; (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): 1.004 ; (9) #H bond acceptors: 4 ; (10) #H bond donors: 2 ; (11) #Freely Rotating Bonds: 3 ; (12) Index of Refraction: 1.484 ; (13) Molar Refractivity: 54.993 cm3 ; (14) Molar Volume: 192.269 cm3 ; (15) Surface Tension: 37.816 dyne/cm ; (16) Density: 1.042 g/cm3 ; (17) Flash Point: 121.509 °C ; (18) Enthalpy of Vaporization: 51.586 kJ/mol ; (19) Boiling Point: 277.303 °C at 760 mmHg ; (20) Vapour Pressure: 0.005 mmHg at 25°C.

Preparation of?4-Amino-1-boc-piperidine : This chemical can be prepared by?4-(2,2,2-trifluoro-acetylamino)-piperidine-1-carboxylic acid tert-butyl ester .


The reaction will use reagent aq. NH3, solvent Methanol and other conditions like?heating. The reaction time is about 6 hours. Yield is about 5.75 g.

Uses of?4-Amino-1-boc-piperidine : It is used to prepare other chemicals. Here is a example below.


The reaction?occurs at the temperature of 120 ℃ using reagents of K2CO3, KI, solvent of dimethylformamide for 24 hours. The yield is?58%.

When you are using this chemical, please be cautious about it as the following:
This chemical is?sensitive to CO2.?It is harmful by inhalation, in contact with skin and if swallowed and irritating to eyes, respiratory system and skin. Wear suitable protective clothing, gloves and eye/face protection before use it. During use it, do not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?Keep it under argon.

You can still convert the following datas into molecular structure:
(1) SMILES:CC(C)(C)OC(=O)N1CCC(CC1)N;
(2) InChI:InChI=1/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h8H,4-7,11H2,1-3H3;
(3) InChIKey:LZRDHSFPLUWYAX-UHFFFAOYAC

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