methyl 2-(2-aminoethyl)benzoate

• ChemBase ID: 811378
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(C(=O)OC)c(cccc1)CCN
• Canonical SMILES: NCCc1ccccc1C(=O)OC
• InChI: InChI=1S/C10H13NO2/c1-13-10(12)9-5-3-2-4-8(9)6-7-11/h2-5H,6-7,11H2,1H3
• InChIKey: IYDBWBQCKQHHPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-aminoethyl)benzoate
• IUPAC Traditional name: methyl 2-(2-aminoethyl)benzoate
• Synonyms: METHYL 2-(2-AMINOETHYL)BENZOATE

Database IDs

• CAS Number: 771581-77-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6100074
• LogD (pH = 7.4): -0.79488885
• Log P: 1.3911524
• Molar Refractivity: 51.3117 cm^3
• Polarizability: 19.876799 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%