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

• ChemBase ID: 296974
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: COC(=O)CCc1cccc(c1)CN.Cl
• Canonical SMILES: COC(=O)CCc1cccc(c1)CN.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12;/h2-4,7H,5-6,8,12H2,1H3;1H
• InChIKey: LSPIMZFTGDAXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(aminomethyl)phenyl]propanoate hydrochloride
• IUPAC Traditional name: methyl 3-[3-(aminomethyl)phenyl]propanoate hydrochloride
• Synonyms: Methyl 3-[3-(aminomethyl)phenyl]propionate hydrochloride; 3-[3-(氨甲基)苯基]丙酸甲酯盐酸盐

Database IDs

• MDL Number: MFCD17015027
• PubChem SID: 180682505
• PubChem CID: 22282736

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

Physical Property

• Melting Point: 118-120°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%