octahydroindolizine-2-carboxylic acid hydrochloride

• ChemBase ID: 285365
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: C1(C(=O)O)CN2C(C1)CCCC2.Cl
• Canonical SMILES: OC(=O)C1CC2N(C1)CCCC2.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c11-9(12)7-5-8-3-1-2-4-10(8)6-7;/h7-8H,1-6H2,(H,11,12);1H
• InChIKey: NCJNSEDHOVDHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydroindolizine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: octahydroindolizine-2-carboxylic acid hydrochloride
• Synonyms: octahydroindolizine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20731246
• PubChem SID: 180670896
• PubChem CID: 56828148

CALCULATED PROPERTIES

• Acid pKa: 3.6953814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8516781
• LogD (pH = 7.4): -1.8462007
• Log P: -1.8462746
• Molar Refractivity: 45.4272 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): -1.431

Product Information

• Purity: 95%