ethyl 2-[4-(aminomethyl)phenyl]acetate hydrochloride

• ChemBase ID: 64375
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(OCC)Cc1ccc(cc1)CN.Cl
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)CN.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-2-14-11(13)7-9-3-5-10(8-12)6-4-9;/h3-6H,2,7-8,12H2,1H3;1H
• InChIKey: SSXOEPBHTWEJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(aminomethyl)phenyl]acetate hydrochloride
• IUPAC Traditional name: ethyl 2-[4-(aminomethyl)phenyl]acetate hydrochloride
• Synonyms: 4-(Aminomethyl)phenylacetic acid ethyl ester hydrochloride; 4-(2-Ethoxy-2-oxoethyl)benzylamine hydrochloride; Ethyl 4-(aminomethyl)phenylacetate hydrochloride

Database IDs

• CAS Number: 17841-69-9
• MDL Number: MFCD09953123
• PubChem SID: 162030114
• PubChem CID: 19747408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7485771
• LogD (pH = 7.4): -0.81053144
• Log P: 1.2394645
• Molar Refractivity: 55.3567 cm^3
• Polarizability: 21.81916 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%