methyl 4-(2-aminoethoxy)benzoate hydrochloride

• ChemBase ID: 272409
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: C(=O)(c1ccc(cc1)OCCN)OC.Cl
• Canonical SMILES: NCCOc1ccc(cc1)C(=O)OC.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11;/h2-5H,6-7,11H2,1H3;1H
• InChIKey: YKKLMHVRCUIUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-aminoethoxy)benzoate hydrochloride
• IUPAC Traditional name: methyl 4-(2-aminoethoxy)benzoate hydrochloride
• Synonyms: methyl 4-(2-aminoethoxy)benzoate hydrochloride

Database IDs

• MDL Number: MFCD16617505
• PubChem SID: 164328319
• PubChem CID: 50988568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9395301
• LogD (pH = 7.4): -0.833892
• Log P: 1.0220677
• Molar Refractivity: 52.4963 cm^3
• Polarizability: 20.638458 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.486

Product Information

• Purity: 95%