decahydroquinoline-2-carboxylic acid hydrochloride

• ChemBase ID: 285323
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: N1C(C(=O)O)CCC2C1CCCC2.Cl
• Canonical SMILES: OC(=O)C1CCC2C(N1)CCCC2.Cl
• InChI: InChI=1S/C10H17NO2.ClH/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h7-9,11H,1-6H2,(H,12,13);1H
• InChIKey: KCJYFBPJZSHASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731237
• PubChem SID: 180670854
• PubChem CID: 56828137

CALCULATED PROPERTIES

• Acid pKa: 2.1608837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8392296
• LogD (pH = 7.4): -0.83925056
• Log P: -0.83912176
• Molar Refractivity: 48.8785 cm^3
• Polarizability: 19.736694 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): -0.422

Product Information

• Purity: 95%