2-(hexahydro-1H-pyrrolizin-7a-yl)acetic acid hydrochloride

• ChemBase ID: 69276
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: N12CCCC1(CCC2)CC(=O)O.Cl
• Canonical SMILES: OC(=O)CC12CCCN2CCC1.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c11-8(12)7-9-3-1-5-10(9)6-2-4-9;/h1-7H2,(H,11,12);1H
• InChIKey: XEZNJLFXMUJHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hexahydro-1H-pyrrolizin-7a-yl)acetic acid hydrochloride
• IUPAC Traditional name: hexahydropyrrolizin-7a-ylacetic acid hydrochloride
• Synonyms: Tetrahydro-1H-pyrrolizine-7a(5H)-acetic acid hydrochloride

Database IDs

• CAS Number: 124655-63-6
• MDL Number: MFCD09032985
• PubChem SID: 162035003
• PubChem CID: 45358349

CALCULATED PROPERTIES

• Acid pKa: 3.7686656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0371344
• LogD (pH = 7.4): -2.0306728
• Log P: -2.0307531
• Molar Refractivity: 45.4139 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%