cyclohexyl 2-aminobenzoate

• ChemBase ID: 8543
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c1ccc(c(c1)C(=O)OC1CCCCC1)N
• Canonical SMILES: O=C(c1ccccc1N)OC1CCCCC1
• InChI: InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2
• InChIKey: KFEZETDKFSMLMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl 2-aminobenzoate
• IUPAC Traditional name: cyclohexyl 2-aminobenzoate
• Synonyms: Cyclohexyl anthranilate

Database IDs

• CAS Number: 7779-16-0
• MDL Number: MFCD00036492
• PubChem SID: 160971850
• PubChem CID: 24510

CALCULATED PROPERTIES

• Acid pKa: 19.392141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5968456
• LogD (pH = 7.4): 3.5970645
• Log P: 3.5970674
• Molar Refractivity: 63.7979 cm^3
• Polarizability: 24.365961 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134-137°C/2mm
• Density: 1.11

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%