methyl 2-(3-aminophenoxy)acetate hydrochloride

• ChemBase ID: 256446
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: C(=O)(COc1cc(N)ccc1)OC.Cl
• Canonical SMILES: COC(=O)COc1cccc(c1)N.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c1-12-9(11)6-13-8-4-2-3-7(10)5-8;/h2-5H,6,10H2,1H3;1H
• InChIKey: WVNZZKUXNGWJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-aminophenoxy)acetate hydrochloride
• IUPAC Traditional name: methyl 2-(3-aminophenoxy)acetate hydrochloride
• Synonyms: methyl (3-aminophenoxy)acetate hydrochloride

Database IDs

• MDL Number: MFCD10686895
• PubChem SID: 164312356
• PubChem CID: 43810639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6011814
• LogD (pH = 7.4): 0.61040705
• Log P: 0.61052597
• Molar Refractivity: 48.0753 cm^3
• Polarizability: 18.457064 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.622

Product Information

• Purity: 95%