1,3-Propanediol bis(4-aminobenzoate) - CAS 57609-64-0
Catalog: |
BB029759 |
Product Name: |
1,3-Propanediol bis(4-aminobenzoate) |
CAS: |
57609-64-0 |
Synonyms: |
3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate |
IUPAC Name: | 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate |
Description: | 1,3-Propanediol bis(4-aminobenzoate) (CAS# 57609-64-0 ) is a useful research chemical. |
Molecular Weight: | 314.34 |
Molecular Formula: | C17H18N2O4 |
Canonical SMILES: | C1=CC(=CC=C1C(=O)OCCCOC(=O)C2=CC=C(C=C2)N)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 |
InChI Key: | YPACMOORZSDQDQ-UHFFFAOYSA-N |
Boiling Point: | 547 °C at 760 mmHg |
Density: | 1.14 g/cm3 |
Appearance: | Dry powder |
MDL: | MFCD00129765 |
LogP: | 3.41730 |
GHS Hazard Statement: | H315 (33.33%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21588266 | 20100707 | Propane-1,3-diyl bis-(4-amino-benzoate) | Acta crystallographica. Section E, Structure reports online |
Complexity: | 350 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 314.12665706 |
Formal Charge: | 0 |
Heavy Atom Count: | 23 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 314.12665706 |
Rotatable Bond Count: | 8 |
Topological Polar Surface Area: | 105 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.7 |
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