2-(3,5-diaminobenzoyloxy)ethyl 2-methylprop-2-enoate

• ChemBase ID: 296080
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: CC(=C)C(=O)OCCOC(=O)c1cc(cc(c1)N)N
• Canonical SMILES: O=C(c1cc(N)cc(c1)N)OCCOC(=O)C(=C)C
• InChI: InChI=1S/C13H16N2O4/c1-8(2)12(16)18-3-4-19-13(17)9-5-10(14)7-11(15)6-9/h5-7H,1,3-4,14-15H2,2H3
• InChIKey: BZRAULNYWZRKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-diaminobenzoyloxy)ethyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2-(3,5-diaminobenzoyloxy)ethyl 2-methylprop-2-enoate
• Synonyms: 3,5-Diaminobenzoic acid 2-(methacryloyloxy)ethyl ester; 2-(Methacryloyloxy)ethyl 3,5-diaminobenzoate; 2-(甲基丙烯酸)乙酯3,5-二氨基苯甲酸

Database IDs

• CAS Number: 76067-81-7
• MDL Number: MFCD00425081
• PubChem SID: 180681611
• PubChem CID: 2306460

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4487927
• LogD (pH = 7.4): 1.4549915
• Log P: 1.4550711
• Molar Refractivity: 71.9327 cm^3
• Polarizability: 26.79924 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-93°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: 99%