ethyl 3-(benzylamino)propanoate

• ChemBase ID: 22242
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(CCNCc1ccccc1)OCC
• Canonical SMILES: CCOC(=O)CCNCc1ccccc1
• InChI: InChI=1S/C12H17NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
• InChIKey: HCTJHQFFNDLDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(benzylamino)propanoate
• IUPAC Traditional name: ethyl 3-(benzylamino)propanoate
• Synonyms: 3-Benzylaminopropionic acid ethyl ester; 3-(Benzylamino)propionic acid ethyl ester; N-Benzyl-β-alanine ethyl ester; Ethyl 3-(benzylamino)propionate; Ethyl 3-(benzylamino)propanoate; Ethyl 3-(BenzylaMino)propionate; Bzl-beta-Ala-OEt; Ethyl 3-(benzylamino)propionate; N-Benzyl-beta-alanine ethyl ester; N-苄基-β-丙氨酸乙酯; 3-(苄基氨基)丙酸乙酯; N-苄基-β-丙胺酸乙酯

Database IDs

• CAS Number: 23583-21-3
• EC Number: 245-759-0
• MDL Number: MFCD00085541
• PubChem SID: 160985549
• PubChem CID: 90196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3151271
• LogD (pH = 7.4): 0.1119333
• Log P: 1.7492927
• Molar Refractivity: 59.6077 cm^3
• Polarizability: 23.666656 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-135°C/2mm; 150°C/0.2mm
• Density: 1.017 g/mL at 25 °C; 1.030
• Refractive Index: 1.5030; n20/D 1.504
• Hydrophobicity(logP): 2.343

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C12H17NO2

DETAILS

Sigma Aldrich - 700959

Packaging
5, 25 g in glass bottle