methyl 3-amino-4-[(propan-2-yl)amino]benzoate

• ChemBase ID: 74159
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: O(C(=O)c1cc(c(cc1)NC(C)C)N)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)NC(C)C
• InChI: InChI=1S/C11H16N2O2/c1-7(2)13-10-5-4-8(6-9(10)12)11(14)15-3/h4-7,13H,12H2,1-3H3
• InChIKey: HLELQEAHNDLXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-[(propan-2-yl)amino]benzoate
• IUPAC Traditional name: methyl 3-amino-4-(isopropylamino)benzoate
• Synonyms: Methyl 3-amino-4-(isopropylamino)benzoate

Database IDs

• CAS Number: 511240-22-5
• MDL Number: MFCD01570644
• PubChem SID: 162039078
• PubChem CID: 2736795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3865427
• LogD (pH = 7.4): 1.3938638
• Log P: 1.393958
• Molar Refractivity: 62.1449 cm^3
• Polarizability: 22.553318 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%