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

• ChemBase ID: 806621
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C1(CCC=CCCC1N)C(=O)O
• Canonical SMILES: NC1CCC=CCCC1C(=O)O
• InChI: InChI=1S/C9H15NO2/c10-8-6-4-2-1-3-5-7(8)9(11)12/h1-2,7-8H,3-6,10H2,(H,11,12)/b2-1-
• InChIKey: UPJMACBYICUIDP-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 736127-53-0

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%