(1R,9aR)-octahydro-1H-quinolizine-1-carboxylic acid hydrochloride

• ChemBase ID: 119923
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: [C@@H]1([C@@H]2N(CCC1)CCCC2)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C10H17NO2.ClH/c12-10(13)8-4-3-7-11-6-2-1-5-9(8)11;/h8-9H,1-7H2,(H,12,13);1H/t8-,9-;/m1./s1
• InChIKey: QFMWAHYNWNFAGF-VTLYIQCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizine-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizine-1-carboxylic acid hydrochloride
• Synonyms: (1R,9aR)-octahydro-1H-quinolizine-1-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 162108032
• PubChem CID: 51051804

CALCULATED PROPERTIES

• Acid pKa: 3.7984734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4081726
• LogD (pH = 7.4): -1.4018037
• Log P: -1.401556
• Molar Refractivity: 50.0282 cm^3
• Polarizability: 19.736694 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers (1:1)
• Classification: Genuine Natural Compounds