2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}benzoic acid

• ChemBase ID: 231130
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: c1(C(=O)O)c(NCCC2=CCCCC2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1NCCC1=CCCCC1
• InChI: InChI=1S/C15H19NO2/c17-15(18)13-8-4-5-9-14(13)16-11-10-12-6-2-1-3-7-12/h4-6,8-9,16H,1-3,7,10-11H2,(H,17,18)
• InChIKey: GVRCRJICMDOYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}benzoic acid
• Synonyms: 2-(2-Cyclohex-1-enyl-ethylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03956563
• PubChem SID: 164287040
• PubChem CID: 2389315

CALCULATED PROPERTIES

• Acid pKa: 2.1643584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8640616
• LogD (pH = 7.4): 1.148544
• Log P: 3.8289256
• Molar Refractivity: 74.781 cm^3
• Polarizability: 27.553549 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 5.055

Product Information

• Purity: 95%