propan-2-yl 3-amino-4-methylbenzoate

• ChemBase ID: 286799
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: O=C(OC(C)C)c1ccc(C)c(N)c1
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)N)C)C
• InChI: InChI=1S/C11H15NO2/c1-7(2)14-11(13)9-5-4-8(3)10(12)6-9/h4-7H,12H2,1-3H3
• InChIKey: NQIWSFLRVNIRJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-amino-4-methylbenzoate
• IUPAC Traditional name: isopropyl 3-amino-4-methylbenzoate
• Synonyms: Isopropyl 3-amino-4-methylbenzoate

Database IDs

• CAS Number: 21447-47-2
• MDL Number: MFCD07782088
• PubChem SID: 180672330
• PubChem CID: 88907

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4336517
• LogD (pH = 7.4): 2.4345891
• Log P: 2.4346013
• Molar Refractivity: 56.9923 cm^3
• Polarizability: 21.33318 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%