propan-2-yl 2-aminobenzoate

• ChemBase ID: 6416
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1ccc(c(c1)C(=O)OC(C)C)N
• Canonical SMILES: CC(OC(=O)c1ccccc1N)C
• InChI: InChI=1S/C10H13NO2/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3
• InChIKey: XKOZHFJYXAQZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-aminobenzoate
• IUPAC Traditional name: isopropyl 2-aminobenzoate
• Synonyms: Isopropyl anthranilate; Isopropyl 2-aminobenzoate

Database IDs

• CAS Number: 18189-02-1
• MDL Number: MFCD00060604
• PubChem SID: 160969723
• PubChem CID: 87499

CALCULATED PROPERTIES

• Acid pKa: 19.392984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5709713
• LogD (pH = 7.4): 2.5711772
• Log P: 2.5711799
• Molar Refractivity: 51.9511 cm^3
• Polarizability: 19.570486 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-65°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%; 99%