methyl 2-[3-(aminomethyl)phenoxy]acetate hydrochloride

• ChemBase ID: 274573
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: C(=O)(COc1cc(CN)ccc1)OC.Cl
• Canonical SMILES: COC(=O)COc1cccc(c1)CN.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-13-10(12)7-14-9-4-2-3-8(5-9)6-11;/h2-5H,6-7,11H2,1H3;1H
• InChIKey: UQVJNIPBKXUTPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(aminomethyl)phenoxy]acetate hydrochloride
• IUPAC Traditional name: methyl 2-[3-(aminomethyl)phenoxy]acetate hydrochloride
• Synonyms: methyl 2-[3-(aminomethyl)phenoxy]acetate hydrochloride

Database IDs

• MDL Number: MFCD18917263
• PubChem SID: 164330483
• PubChem CID: 54593260

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4147837
• LogD (pH = 7.4): -1.4172636
• Log P: 0.56522036
• Molar Refractivity: 51.8483 cm^3
• Polarizability: 20.663364 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.631

Product Information

• Purity: 95%