methyl 4-[4-(aminomethyl)phenoxy]butanoate hydrochloride

• ChemBase ID: 275032
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: C(=O)(OC)CCCOc1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)OCCCC(=O)OC.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-15-12(14)3-2-8-16-11-6-4-10(9-13)5-7-11;/h4-7H,2-3,8-9,13H2,1H3;1H
• InChIKey: OBJFOEWKLPTBPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(aminomethyl)phenoxy]butanoate hydrochloride
• IUPAC Traditional name: methyl 4-[4-(aminomethyl)phenoxy]butanoate hydrochloride
• Synonyms: methyl 4-[4-(aminomethyl)phenoxy]butanoate hydrochloride

Database IDs

• MDL Number: MFCD18839072
• PubChem SID: 164330942
• PubChem CID: 54593488

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.897356
• LogD (pH = 7.4): -0.9609865
• Log P: 1.0908943
• Molar Refractivity: 61.3027 cm^3
• Polarizability: 24.341162 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.442

Product Information

• Purity: 95%