propan-2-yl 3-aminobenzoate

• ChemBase ID: 307849
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(c1cc(N)ccc1)OC(C)C
• Canonical SMILES: CC(OC(=O)c1cccc(c1)N)C
• InChI: InChI=1S/C10H13NO2/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3-7H,11H2,1-2H3
• InChIKey: OLNWTCOHKOKNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-aminobenzoate
• IUPAC Traditional name: isopropyl 3-aminobenzoate
• Synonyms: isopropyl 3-aminobenzoate

Database IDs

• CAS Number: 35005-25-5
• MDL Number: MFCD07601158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9200433
• LogD (pH = 7.4): 1.9211655
• Log P: 1.9211798
• Molar Refractivity: 51.9511 cm^3
• Polarizability: 19.569237 Å^3
• Polar Surface Area: 52.32 Å^2