1-(4-aminopiperidin-1-yl)-3-methylbutan-1-one hydrochloride

• ChemBase ID: 264651
• Molecular Formular: C10H21ClN2O
• Molecular Mass: 220.73954
• Monoisotopic Mass: 220.13424098
• SMILES: N1(C(=O)CC(C)C)CCC(CC1)N.Cl
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)N)C.Cl
• InChI: InChI=1S/C10H20N2O.ClH/c1-8(2)7-10(13)12-5-3-9(11)4-6-12;/h8-9H,3-7,11H2,1-2H3;1H
• InChIKey: UDMWJAHIVLUXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)-3-methylbutan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)-3-methylbutan-1-one hydrochloride
• Synonyms: 1-(4-aminopiperidin-1-yl)-3-methylbutan-1-one hydrochloride; 1-Isopentanoyl-4-piperidinamine hydrochloride; 1-Isovaleryl-4-piperidinamine hydrochloride; 4-Amino-1-isovalerylpiperidine hydrochloride; 4-氨基-1-异戊基哌啶盐酸盐

Database IDs

• MDL Number: MFCD09455687
• PubChem SID: 164320561
• PubChem CID: 17221646

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9574618
• LogD (pH = 7.4): -2.3885279
• Log P: 0.060365207
• Molar Refractivity: 53.4176 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.549

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 99%