5-(aminomethyl)oxolane-2-carboxamide hydrochloride

• ChemBase ID: 238273
• Molecular Formular: C6H13ClN2O2
• Molecular Mass: 180.63262
• Monoisotopic Mass: 180.06655535
• SMILES: O1C(C(=O)N)CCC1CN.Cl
• Canonical SMILES: NCC1CCC(O1)C(=O)N.Cl
• InChI: InChI=1S/C6H12N2O2.ClH/c7-3-4-1-2-5(10-4)6(8)9;/h4-5H,1-3,7H2,(H2,8,9);1H
• InChIKey: JSPAMZWTGXETGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)oxolane-2-carboxamide hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)oxolane-2-carboxamide hydrochloride
• Synonyms: 5-(aminomethyl)oxolane-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22375363
• PubChem SID: 164294183
• PubChem CID: 71756132

CALCULATED PROPERTIES

• Acid pKa: 15.8831215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2690835
• LogD (pH = 7.4): -3.0890024
• Log P: -1.3238728
• Molar Refractivity: 35.8256 cm^3
• Polarizability: 14.520407 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -1.325

Product Information

• Purity: 95%