1-(4-aminopiperidin-1-yl)butan-2-ol hydrochloride

• ChemBase ID: 244191
• Molecular Formular: C9H21ClN2O
• Molecular Mass: 208.72884
• Monoisotopic Mass: 208.13424098
• SMILES: N1(CCC(CC1)N)CC(O)CC.Cl
• Canonical SMILES: CCC(CN1CCC(CC1)N)O.Cl
• InChI: InChI=1S/C9H20N2O.ClH/c1-2-9(12)7-11-5-3-8(10)4-6-11;/h8-9,12H,2-7,10H2,1H3;1H
• InChIKey: GKWCDXYZOQCHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)butan-2-ol hydrochloride
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)butan-2-ol hydrochloride
• Synonyms: 1-(4-aminopiperidin-1-yl)butan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD22628470
• PubChem SID: 164300101
• PubChem CID: 71757443

CALCULATED PROPERTIES

• Acid pKa: 14.897898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.158199
• LogD (pH = 7.4): -4.0895705
• Log P: -0.34965733
• Molar Refractivity: 50.605 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.343

Product Information

• Purity: 95%