5-(aminomethyl)-N,N-dimethyloxolane-2-carboxamide hydrochloride

• ChemBase ID: 246892
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: C(=O)(C1OC(CC1)CN)N(C)C.Cl
• Canonical SMILES: NCC1CCC(O1)C(=O)N(C)C.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-10(2)8(11)7-4-3-6(5-9)12-7;/h6-7H,3-5,9H2,1-2H3;1H
• InChIKey: DXCNSSZVRNYESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-N,N-dimethyloxolane-2-carboxamide hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-N,N-dimethyloxolane-2-carboxamide hydrochloride
• Synonyms: 5-(aminomethyl)-N,N-dimethyloxolane-2-carboxamide hydrochloride

Database IDs

• PubChem SID: 164302802
• PubChem CID: 71758099

CALCULATED PROPERTIES

• Acid pKa: 19.98914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8217316
• LogD (pH = 7.4): -2.641651
• Log P: -0.87652075
• Molar Refractivity: 45.619 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -0.629

Product Information

• Purity: 95%