2-methylpropyl 2-aminobenzoate

• ChemBase ID: 7787
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1ccc(c(c1)C(=O)OCC(C)C)N
• Canonical SMILES: CC(COC(=O)c1ccccc1N)C
• InChI: InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3
• InChIKey: ILCLJQFCMRCPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-aminobenzoate
• IUPAC Traditional name: 2-methylpropyl 2-aminobenzoate
• Synonyms: Isobutyl anthranilate; Isobutyl 2-aminobenzoate

Database IDs

• CAS Number: 7779-77-3
• MDL Number: MFCD00053630
• PubChem SID: 160971094
• PubChem CID: 24515

CALCULATED PROPERTIES

• Acid pKa: 19.397947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.041876
• LogD (pH = 7.4): 3.042097
• Log P: 3.0421
• Molar Refractivity: 56.5279 cm^3
• Polarizability: 21.41135 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120°C/3mm
• Density: 1.06

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%