methyl 4-(2-aminoethyl)benzoate

• ChemBase ID: 293400
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: COC(=O)c1ccc(CCN)cc1
• Canonical SMILES: NCCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C10H13NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6-7,11H2,1H3
• InChIKey: XGBXOGQDEAGJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-aminoethyl)benzoate
• IUPAC Traditional name: methyl 4-(2-aminoethyl)benzoate
• Synonyms: Methyl 4-(2-aminoethyl)benzoate

Database IDs

• CAS Number: 77265-67-9
• PubChem SID: 180678931
• PubChem CID: 11183521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.614801
• LogD (pH = 7.4): -0.85642296
• Log P: 1.3911524
• Molar Refractivity: 51.3117 cm^3
• Polarizability: 19.875704 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%