1-(3-aminopropyl)piperidin-4-ol

• ChemBase ID: 16967
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(CCC(CC1)O)CCCN
• Canonical SMILES: NCCCN1CCC(CC1)O
• InChI: InChI=1S/C8H18N2O/c9-4-1-5-10-6-2-8(11)3-7-10/h8,11H,1-7,9H2
• InChIKey: BNUCAKHAFXRILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)piperidin-4-ol
• IUPAC Traditional name: 1-(3-aminopropyl)piperidin-4-ol
• Synonyms: 1-(3-aminopropyl)piperidin-4-ol; 1-(3-Amino-propyl)-piperidin-4-ol

Database IDs

• CAS Number: 4608-78-0
• MDL Number: MFCD06408765
• PubChem SID: 160980274
• PubChem CID: 4712468

CALCULATED PROPERTIES

• Acid pKa: 15.179295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.013012
• LogD (pH = 7.4): -4.82617
• Log P: -1.228795
• Molar Refractivity: 46.5276 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.974

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%