CAS 58859-46-4 Ethyl 4-amino-1-piperidinecarboxylate (HCID 100867)

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Basic information

CAS: 58859-46-4
Standard SMILES: CCOC(=O)N1CCC(N)CC1
InChIKey: GQQQULCEHJQUJT-UHFFFAOYSA-N
Molecular formula: C8H16N2O2
Average molar mass: 172.22 g/mol
Monoisotopic mass: 172.12117775

Names & identifiers

Preferred name: Ethyl 4-amino-1-piperidinecarboxylate
IUPAC: ethyl 4-aminopiperidine-1-carboxylate
English name: Ethyl 4-amino-1-piperidinecarboxylate
Molecular formula: C8H16N2O2
Molecular weight: 172.22

Names & synonyms

Ethyl 4-aminopiperidine-1-carboxylateEthyl 4-amino-1-piperidinecarboxylateUNII-54815SRP4Z54815SRP4ZEINECS 261-472-3DTXSID802075701-(ethoxycarbonyl)-4-aminopiperidineRefChem:138748DTXCID30130061GQQQULCEHJQUJT-UHFFFAOYSA-NInChI=1/C8H16N2O2/c1-2-12-8(11)10-5-3-7(9)4-6-10/h7H,2-6,9H2,1H58859-46-4

Show more names

TIMTEC-BB SBB003834Domperidone Impurity N81-Carbethoxy-4-piperidinamineN-Carbethoxy-4-AminopipridineN-CARBETHOXY-4-AMINOPIPERIDINE1-Carbethoxy-4-aminopiperidineN-CARBETHOXY-4-AMINO-PIPERIDONE

1-Piperidinecarboxylic acid, 4-amino-, ethyl ester4-amino-1-carbethoxypiperidineMFCD00006484N-Carbethoxy-4-Amino PiperidineDomperidone Impurity 26ethyl 4-aminopiperidinecarboxylateethyl-4-amino-1-piperidine carboxylateethyl-4-amino- 1-piperidine carboxylate

Database identifiers

CAS: 58859-46-4
PubChem CID: 100867
DTXSID: DTXSID80207570
UNII: 54815SRP4Z
EC Number: 261-472-3
Nikkaji: J267.376B

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 55.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 153

Physicochemical properties

Boiling point: 118 · 118-120 °C (5 mmHg)
Density: 1.004 g/mL · 1.004 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.483(lit.)
Flash point: 173 °F · 173 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form: Oil
pka: 10.09 · 10.09±0.20(Predicted)
color: Clear Colourless
Water Solubility: 500 g/L · >500 g/L (20 ºC)
Sensitive: Air Sensitive
BRN: 388597 · 388597
InChI: 1S/C8H16N2O2/c1-2-12-8(11)10-5-3-7(9)4-6-10/h7H,2-6,9H2,1H3
InChIKey: GQQQULCEHJQUJT-UHFFFAOYSA-N
SMILES: CCOC(=O)N1CCC(N)CC1
CAS DataBase Reference

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 2-10
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29333990
risk_code: 36/38-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313