hexahydro-1H-pyrrolizine-7a-carboxylic acid hydrochloride

• ChemBase ID: 77779
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: N12CCCC1(CCC2)C(=O)O.Cl
• Canonical SMILES: OC(=O)C12CCCN2CCC1.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c10-7(11)8-3-1-5-9(8)6-2-4-8;/h1-6H2,(H,10,11);1H
• InChIKey: FNJPGFULGQUTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydro-1H-pyrrolizine-7a-carboxylic acid hydrochloride
• IUPAC Traditional name: hexahydropyrrolizine-7a-carboxylic acid hydrochloride
• Synonyms: Tetrahydro-1H-pyrrolizine-7a(5H)-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 162104415
• PubChem CID: 44118652

CALCULATED PROPERTIES

• Acid pKa: 1.671927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9632266
• LogD (pH = 7.4): -1.9632187
• Log P: -1.9631913
• Molar Refractivity: 40.8647 cm^3
• Polarizability: 16.067627 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant