methyl 2-amino-3-(prop-2-en-1-yl)benzoate

• ChemBase ID: 50332
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1(c(c(CC=C)ccc1)N)C(=O)OC
• Canonical SMILES: C=CCc1cccc(c1N)C(=O)OC
• InChI: InChI=1S/C11H13NO2/c1-3-5-8-6-4-7-9(10(8)12)11(13)14-2/h3-4,6-7H,1,5,12H2,2H3
• InChIKey: SYEBUTMQOLXXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-(prop-2-en-1-yl)benzoate
• IUPAC Traditional name: methyl 2-amino-3-(prop-2-en-1-yl)benzoate
• Synonyms: Methyl 3-allyl-2-aminobenzoate

Database IDs

• MDL Number: MFCD13562933
• PubChem SID: 162055095
• PubChem CID: 15206727

CALCULATED PROPERTIES

• Acid pKa: 18.316612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8963234
• LogD (pH = 7.4): 2.896367
• Log P: 2.8963675
• Molar Refractivity: 57.071 cm^3
• Polarizability: 21.167023 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false