3-(4-aminobenzoyloxy)propyl 4-aminobenzoate

• ChemBase ID: 150871
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: c1cc(ccc1C(=O)OCCCOC(=O)c1ccc(cc1)N)N
• Canonical SMILES: O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C17H18N2O4/c18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13/h2-9H,1,10-11,18-19H2
• InChIKey: YPACMOORZSDQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminobenzoyloxy)propyl 4-aminobenzoate
• IUPAC Traditional name: 3-(4-aminobenzoyloxy)propyl 4-aminobenzoate
• Synonyms: 1,3-Propanediol bis(4-aminobenzoate); Propane-1,3-diyl bis(4-aminobenzoate); 1,3-丙二醇双(4-氨基苯甲酸酯)

Database IDs

• CAS Number: 57609-64-0
• EC Number: 260-847-9
• MDL Number: MFCD00129765
• PubChem SID: 162245031; 24866711
• PubChem CID: 93312

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1825488
• LogD (pH = 7.4): 2.1840098
• Log P: 2.1840284
• Molar Refractivity: 88.4638 cm^3
• Polarizability: 32.896305 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder (Granular)
• Melting Point: 124-127 °C(lit.)
• Density: 1.14 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Equivalent Weight: 157 Amine
• Linear Formula: CH2(CH2O2CC6H4NH2)2

DETAILS

Sigma Aldrich - 426563

Application
A safe, high performance reactant with polyurethane and epoxide prepolymers.
General description
Non-hygroscopic, forms urethanes with good hydrolytic stability, dry heat aging and chemical and environmental resistance.
Packaging
50 g in poly bottle