(4Z)-8-aminocyclooct-4-ene-1-carboxylic acid hydrochloride

• ChemBase ID: 806763
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: Cl.C1(CCC=CCCC1N)C(=O)O
• Canonical SMILES: NC1CCC=CCCC1C(=O)O.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c10-8-6-4-2-1-3-5-7(8)9(11)12;/h1-2,7-8H,3-6,10H2,(H,11,12);1H/b2-1-
• InChIKey: HNWWZTQTDPQDDI-ODZAUARKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-8-aminocyclooct-4-ene-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (4Z)-8-aminocyclooct-4-ene-1-carboxylic acid hydrochloride
• Synonyms: CIS-(Z)-8-AMINO-CYCLOOCT-4-ENECARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 350015-75-7

CALCULATED PROPERTIES

• Acid pKa: 4.2129326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2009157
• LogD (pH = 7.4): -1.1833435
• Log P: -1.1835319
• Molar Refractivity: 47.3375 cm^3
• Polarizability: 18.377064 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%