methyl 2-[3-(aminomethyl)piperidin-1-yl]acetate dihydrochloride

• ChemBase ID: 242759
• Molecular Formular: C9H20Cl2N2O2
• Molecular Mass: 259.1733
• Monoisotopic Mass: 258.09018325
• SMILES: N1(CC(=O)OC)CC(CN)CCC1.Cl.Cl
• Canonical SMILES: NCC1CCCN(C1)CC(=O)OC.Cl.Cl
• InChI: InChI=1S/C9H18N2O2.2ClH/c1-13-9(12)7-11-4-2-3-8(5-10)6-11;;/h8H,2-7,10H2,1H3;2*1H
• InChIKey: FYNDFQIKLLYENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(aminomethyl)piperidin-1-yl]acetate dihydrochloride
• IUPAC Traditional name: methyl 2-[3-(aminomethyl)piperidin-1-yl]acetate dihydrochloride
• Synonyms: methyl 2-[3-(aminomethyl)piperidin-1-yl]acetate dihydrochloride

Database IDs

• MDL Number: MFCD22578510
• PubChem SID: 164298669
• PubChem CID: 71757077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3605547
• LogD (pH = 7.4): -3.0960622
• Log P: -0.4726179
• Molar Refractivity: 50.9428 cm^3
• Polarizability: 20.40019 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.14

Product Information

• Purity: 95%