1-(4-aminopiperidin-1-yl)-3-methoxypropan-2-ol hydrochloride

• ChemBase ID: 244572
• Molecular Formular: C9H21ClN2O2
• Molecular Mass: 224.72824
• Monoisotopic Mass: 224.1291556
• SMILES: N1(CC(O)COC)CCC(CC1)N.Cl
• Canonical SMILES: COCC(CN1CCC(CC1)N)O.Cl
• InChI: InChI=1S/C9H20N2O2.ClH/c1-13-7-9(12)6-11-4-2-8(10)3-5-11;/h8-9,12H,2-7,10H2,1H3;1H
• InChIKey: BIHPRSIPUDFRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)-3-methoxypropan-2-ol hydrochloride
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)-3-methoxypropan-2-ol hydrochloride
• Synonyms: 1-(4-aminopiperidin-1-yl)-3-methoxypropan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD22628550
• PubChem SID: 164300482
• PubChem CID: 71757541

CALCULATED PROPERTIES

• Acid pKa: 14.099179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.770361
• LogD (pH = 7.4): -4.6948414
• Log P: -1.2759632
• Molar Refractivity: 52.3759 cm^3
• Polarizability: 20.944958 Å^3
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.243

Product Information

• Purity: 95%