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

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Computed Properties

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

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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

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

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

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