methyl 3-(2-aminoethoxy)benzoate hydrochloride

• ChemBase ID: 55035
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: C(=O)(c1cc(OCCN)ccc1)OC.Cl
• Canonical SMILES: NCCOc1cccc(c1)C(=O)OC.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-13-10(12)8-3-2-4-9(7-8)14-6-5-11;/h2-4,7H,5-6,11H2,1H3;1H
• InChIKey: ATWQYLCSHSUIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-aminoethoxy)benzoate hydrochloride
• IUPAC Traditional name: methyl 3-(2-aminoethoxy)benzoate hydrochloride
• Synonyms: Methyl 3-(2-aminoethoxy)benzoate hydrochloride

Database IDs

• CAS Number: 153938-41-1
• MDL Number: MFCD09763972
• PubChem SID: 162059798
• PubChem CID: 17234130

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9395301
• LogD (pH = 7.4): -0.83389187
• Log P: 1.0220677
• Molar Refractivity: 52.4963 cm^3
• Polarizability: 20.638988 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false