piperidin-4-ylmethyl 2-methoxyacetate hydrochloride

• ChemBase ID: 45637
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: C(=O)(OCC1CCNCC1)COC.Cl
• Canonical SMILES: COCC(=O)OCC1CCNCC1.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c1-12-7-9(11)13-6-8-2-4-10-5-3-8;/h8,10H,2-7H2,1H3;1H
• InChIKey: WOBKPPIBOZWWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-ylmethyl 2-methoxyacetate hydrochloride
• IUPAC Traditional name: piperidin-4-ylmethyl 2-methoxyacetate hydrochloride
• Synonyms: 4-Piperidinylmethyl 2-methoxyacetate hydrochloride

Database IDs

• MDL Number: MFCD13559684
• PubChem SID: 162050400
• PubChem CID: 53410146

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3786352
• LogD (pH = 7.4): -2.9178636
• Log P: -0.14721426
• Molar Refractivity: 48.8406 cm^3
• Polarizability: 19.587364 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false