1-(4-aminopiperidin-1-yl)-2-methylpropan-1-one

• ChemBase ID: 28450
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(C(=O)C(C)C)CCC(CC1)N
• Canonical SMILES: CC(C(=O)N1CCC(CC1)N)C
• InChI: InChI=1S/C9H18N2O/c1-7(2)9(12)11-5-3-8(10)4-6-11/h7-8H,3-6,10H2,1-2H3
• InChIKey: LULDRPDOMFMBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)-2-methylpropan-1-one
• Synonyms: 1-isobutyryl-4-piperidinamine; 1-Isobutyrylpiperidin-4-amine; 1-Isobutyryl-4-piperidinamine; 4-Amino-1-isobutyrylpiperidine; 4-氨基-1-异丁酰哌啶

Database IDs

• CAS Number: 172478-05-6; 880361-98-8
• MDL Number: MFCD08061057
• PubChem SID: 160991757
• PubChem CID: 16772991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1460633
• LogD (pH = 7.4): -2.5771294
• Log P: -0.12823628
• Molar Refractivity: 48.8425 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.168

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%