1-(oxan-4-yl)pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 239384
• Molecular Formular: C10H18ClNO3
• Molecular Mass: 235.70782
• Monoisotopic Mass: 235.09752112
• SMILES: N1(C(C(=O)O)CCC1)C1CCOCC1.Cl
• Canonical SMILES: OC(=O)C1CCCN1C1CCOCC1.Cl
• InChI: InChI=1S/C10H17NO3.ClH/c12-10(13)9-2-1-5-11(9)8-3-6-14-7-4-8;/h8-9H,1-7H2,(H,12,13);1H
• InChIKey: YOXKKDJGUNQMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(oxan-4-yl)pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: 1-(oxan-4-yl)pyrrolidine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378734
• PubChem SID: 164295294
• PubChem CID: 71756402

CALCULATED PROPERTIES

• Acid pKa: 1.6645567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4837656
• LogD (pH = 7.4): -2.4838142
• Log P: -2.4837322
• Molar Refractivity: 51.8345 cm^3
• Polarizability: 20.458927 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.995

Product Information

• Purity: 95%