methyl 2-(4-aminopiperidin-1-yl)acetate dihydrochloride

• ChemBase ID: 37136
• Molecular Formular: C8H18Cl2N2O2
• Molecular Mass: 245.14672
• Monoisotopic Mass: 244.07453319
• SMILES: N1(CC(=O)OC)CCC(CC1)N.Cl.Cl
• Canonical SMILES: COC(=O)CN1CCC(CC1)N.Cl.Cl
• InChI: InChI=1S/C8H16N2O2.2ClH/c1-12-8(11)6-10-4-2-7(9)3-5-10;;/h7H,2-6,9H2,1H3;2*1H
• InChIKey: VUNXJJHQHZDCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-aminopiperidin-1-yl)acetate dihydrochloride
• IUPAC Traditional name: methyl 2-(4-aminopiperidin-1-yl)acetate dihydrochloride
• Synonyms: Methyl (4-aminopiperidin-1-yl)acetate dihydrochloride

Database IDs

• MDL Number: MFCD12028101
• PubChem SID: 161000443
• PubChem CID: 44120477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.4767137
• LogD (pH = 7.4): -3.6904962
• Log P: -0.9747754
• Molar Refractivity: 46.2236 cm^3
• Polarizability: 18.562765 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false