ethyl 3-amino-3-ethoxyprop-2-enoate hydrochloride

• ChemBase ID: 84552
• Molecular Formular: C7H14ClNO3
• Molecular Mass: 195.64396
• Monoisotopic Mass: 195.06622099
• SMILES: O(CC)C(=O)/C=C(/OCC)\N.Cl
• Canonical SMILES: CCO/C(=C/C(=O)OCC)/N.Cl
• InChI: InChI=1S/C7H13NO3.ClH/c1-3-10-6(8)5-7(9)11-4-2;/h5H,3-4,8H2,1-2H3;1H
• InChIKey: JYGHNNMPKVPTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-3-ethoxyprop-2-enoate hydrochloride; ethyl (2E)-3-amino-3-ethoxyprop-2-enoate hydrochloride
• IUPAC Traditional name: ethyl 3-amino-3-ethoxyprop-2-enoate hydrochloride; ethyl (2E)-3-amino-3-ethoxyprop-2-enoate hydrochloride
• Synonyms: Ethyl 3-amino-3-ethoxyprop-2-enoate hydrochloride; Ethyl 3-amino-3-ethoxyacrylate hydrochloride; Ethyl 3-amino-3-ethoxyacrylate hydrochloride; 3-氨基-3-乙氧基丙烯酸乙酯 盐酸盐

Database IDs

• CAS Number: 34570-16-6
• MDL Number: MFCD00012221
• PubChem SID: 162071668; 24858328
• PubChem CID: 16211933

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7891062
• LogD (pH = 7.4): 0.7891062
• Log P: 0.7891062
• Molar Refractivity: 51.2226 cm^3
• Polarizability: 16.018576 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105 °C(lit.); 103-105°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%
• Linear Formula: CH3CH2OC(NH2)=CHCO2CH2CH3 · HCl

DETAILS

Sigma Aldrich - 304115

Packaging
25 g in glass bottle