4-aminooxane-4-carboxylic acid hydrochloride

• ChemBase ID: 288648
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: O=C(C1(N)CCOCC1)O.Cl
• Canonical SMILES: OC(=O)C1(N)CCOCC1.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c7-6(5(8)9)1-3-10-4-2-6;/h1-4,7H2,(H,8,9);1H
• InChIKey: ASFXLCNDBDHZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminooxane-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-aminooxane-4-carboxylic acid hydrochloride
• Synonyms: 4-Aminotetrahydro-2H-pyran-4-carboxylic acid hydrochloride

Database IDs

• CAS Number: 217299-03-1
• MDL Number: MFCD02683135
• PubChem SID: 180674179
• PubChem CID: 2734400

CALCULATED PROPERTIES

• Acid pKa: 2.1793737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2207062
• LogD (pH = 7.4): -3.2226105
• Log P: -3.2206457
• Molar Refractivity: 34.5187 cm^3
• Polarizability: 13.865244 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%