3-aminooxane-3-carboxamide hydrochloride

• ChemBase ID: 244350
• Molecular Formular: C6H13ClN2O2
• Molecular Mass: 180.63262
• Monoisotopic Mass: 180.06655535
• SMILES: C1(C(=O)N)(N)COCCC1.Cl
• Canonical SMILES: NC(=O)C1(N)CCCOC1.Cl
• InChI: InChI=1S/C6H12N2O2.ClH/c7-5(9)6(8)2-1-3-10-4-6;/h1-4,8H2,(H2,7,9);1H
• InChIKey: GSQLUFMPYFXIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminooxane-3-carboxamide hydrochloride
• IUPAC Traditional name: 3-aminooxane-3-carboxamide hydrochloride
• Synonyms: 3-aminooxane-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22628508
• PubChem SID: 164300260
• PubChem CID: 71757484

CALCULATED PROPERTIES

• Acid pKa: 16.005363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7459624
• LogD (pH = 7.4): -2.0550938
• Log P: -1.307682
• Molar Refractivity: 36.1201 cm^3
• Polarizability: 14.520407 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -1.531

Product Information

• Purity: 95%