1-(4-aminopiperidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 32068
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: N1(CCC(CC1)N)C(=O)C.Cl
• Canonical SMILES: NC1CCN(CC1)C(=O)C.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-6(10)9-4-2-7(8)3-5-9;/h7H,2-5,8H2,1H3;1H
• InChIKey: AWKOGAFRLOPNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)ethanone hydrochloride
• Synonyms: 1-Acetylpiperidin-4-amine hydrochloride; 1-Acetyl-4-aminopiperidine hydrochloride; 1-(4-aminopiperidin-1-yl)ethanone hydrochloride; 1-Acetyl-4-piperidinamine hydrochloride; 1-乙酰基-4-氨基哌啶盐酸盐

Database IDs

• CAS Number: 214147-48-5
• MDL Number: MFCD08690151
• PubChem SID: 160995375
• PubChem CID: 17221642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.389585
• LogD (pH = 7.4): -3.8206515
• Log P: -1.3717583
• Molar Refractivity: 39.6411 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-234°C dec.; 240-245 °C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 24/25-26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 97%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C7H14N2O · HCl

DETAILS

Sigma Aldrich - 728764

Packaging
500 mg in glass bottle