methyl 3-[3-(aminomethyl)phenyl]propanoate

• ChemBase ID: 78417
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: O=C(CCc1cccc(c1)CN)OC
• Canonical SMILES: COC(=O)CCc1cccc(c1)CN
• InChI: InChI=1S/C11H15NO2/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12/h2-4,7H,5-6,8,12H2,1H3
• InChIKey: WSFASYFZFSTLPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(aminomethyl)phenyl]propanoate
• IUPAC Traditional name: methyl 3-[3-(aminomethyl)phenyl]propanoate
• Synonyms: Methyl 3-[3-(aminomethyl)phenyl]propionate; Methyl 3-[3-(aminomethyl)phenyl]propanoate; 3-[3-(Aminomethyl)phenyl]propionic acid methyl ester; Methyl 3-[3-(aminomethyl)phenyl]propionate; 3-[(3-氨甲基)苯基]丙酸甲酯

Database IDs

• CAS Number: 100511-83-9
• MDL Number: MFCD08064274
• PubChem SID: 162043184
• PubChem CID: 14218721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6602093
• LogD (pH = 7.4): -0.7173266
• Log P: 1.3272252
• Molar Refractivity: 55.2091 cm^3
• Polarizability: 21.820524 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 99%