1-(3-aminopropyl)piperidine-4-carboxamide

• ChemBase ID: 19335
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: C(=O)(C1CCN(CC1)CCCN)N
• Canonical SMILES: NCCCN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C9H19N3O/c10-4-1-5-12-6-2-8(3-7-12)9(11)13/h8H,1-7,10H2,(H2,11,13)
• InChIKey: SZYRASLRZWJIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(3-aminopropyl)piperidine-4-carboxamide
• Synonyms: 1-(3-aminopropyl)-4-piperidinecarboxamide; 1-(3-Amino-propyl)-piperidine-4-carboxylic acid amide; 1-(3-aminopropyl)piperidine-4-carboxamide

Database IDs

• CAS Number: 4608-79-1
• MDL Number: MFCD08686836
• PubChem SID: 160982642
• PubChem CID: 16779053

CALCULATED PROPERTIES

• Acid pKa: 16.798998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.167422
• LogD (pH = 7.4): -5.0021577
• Log P: -1.2806866
• Molar Refractivity: 53.0074 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): -1.324

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%