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Cas Database |
| Name |
1,3-Propanediol bis(4-aminobenzoate) |
EINECS | 260-847-9 |
| CAS No. | 57609-64-0 | Density | 1.14 g/cm3 |
| PSA | 104.64000 | LogP | 3.41730 |
| Solubility | 4mg/L at 25℃ | Melting Point |
124-127 °C(lit.) |
| Formula | C17H18N2O4 | Boiling Point | 547 °C at 760 mmHg |
| Molecular Weight | 314.341 | Flash Point | 257.4 °C |
| Transport Information | N/A | Appearance | powder (granular) |
| Safety | 26-36 | Risk Codes | 36 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
1,3-Propanediol,bis(4-aminobenzoate) (9CI);1,3-Propanediol bis(p-aminobenzoate);1,3-Propanediol di-p-aminobenzoate;1,3-Propanediyl bis(p-aminobenzoate);1,3-Propylene bis(4-aminobenzoate);CUA 4;Cuamine CUA 4;Polacure 740;Polacure 740M;Trimethylene di-p-aminobenzoate;Trimethylene glycolbis(4-aminobenzoate);Trimethylene glycol bis(p-aminobenzoate);Trimethyleneglycol di-4-aminobenzoate;Trimethylene glycol di-p-aminobenzoate;Versalink740;Versalink 740M;Vibracure A 157; |
Article Data | 7 |
1,3-Propanediol bis(4-aminobenzoate) Synthetic route
- 555-06-6
sodium p-aminobenzoate
- 142-28-9
1,3-Dichloropropane
- 57609-64-0
propane-1,3-diyl bis(4-aminobenzoate)
| Conditions | Yield |
|---|---|
| In N-methyl-acetamide; water | 95% |
| With sodium carbonate; dimethyl sulfoxide; 1,2-dichloro-ethane In water | 91.5% |
- 138-84-1
potassium 4-aminobenzoate
- 109-70-6
1,3-chlorobromopropane
- 95-50-1
1,2-dichloro-benzene
- 57609-64-0
propane-1,3-diyl bis(4-aminobenzoate)
| Conditions | Yield |
|---|---|
| With sodium carbonate In N-methyl-acetamide; water | 90.8% |
- 94-09-7
p-aminoethylbenzoate
- 504-63-2
trimethyleneglycol
- 57609-64-0
propane-1,3-diyl bis(4-aminobenzoate)
| Conditions | Yield |
|---|---|
| In isopropyl alcohol | 82.2% |
- 57609-63-9
1,3-bis(4-nitrobenzoyloxy)propane
- 57609-64-0
propane-1,3-diyl bis(4-aminobenzoate)
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrazine hydrate In ethanol for 10.5h; Reflux; | 76% |
| With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; for 12h; | 2265 mg |
- 150-13-0
4-amino-benzoic acid
- 504-63-2
trimethyleneglycol
- 57609-64-0
propane-1,3-diyl bis(4-aminobenzoate)
| Conditions | Yield |
|---|---|
| With 1-methyl-3-(3-sulfopropyl)-1H-imidazol-3-ium 4-methylbenzenesulfonate In 5,5-dimethyl-1,3-cyclohexadiene at 135 - 140℃; for 5h; Reagent/catalyst; Solvent; Temperature; | 65.4% |
- 122-04-3
4-nitro-benzoyl chloride
- 57609-64-0
propane-1,3-diyl bis(4-aminobenzoate)
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: triethylamine / toluene / 3.25 h / 10 °C / Reflux 2: hydrazine hydrate; palladium 10% on activated carbon / ethanol / 10.5 h / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: triethylamine / toluene / 4.25 h / 0 °C / Inert atmosphere; Schlenk technique; Reflux 2: hydrogen; palladium 10% on activated carbon / ethyl acetate / 12 h / 20 °C View Scheme |
- 57609-64-0
propane-1,3-diyl bis(4-aminobenzoate)
- 38775-52-9
diethyl 2,2'-(sulfonylbis(4,1-phenylene)bis(oxy))diacetate
| Conditions | Yield |
|---|---|
| In ethanol at 80℃; Solvent; | 90% |
- 119072-55-8, 7188-38-7
tert-butylisonitrile
- 57609-64-0
propane-1,3-diyl bis(4-aminobenzoate)
- 119-67-5
o-carboxybenzaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: propane-1,3-diyl bis(4-aminobenzoate); o-carboxybenzaldehyde In dichloromethane at 20℃; Ugi Condensation; Inert atmosphere; Stage #2: tert-butylisonitrile With (S)-3,3'-bis(4-nitrophenyl)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl-2,2'-diylphosphoric acid In dichloromethane Ugi Condensation; Inert atmosphere; Molecular sieve; Reflux; enantioselective reaction; | A 73% B 15% |
| Conditions | Yield |
|---|---|
| With acetic acid In ethanol for 2h; Heating; |
| Conditions | Yield |
|---|---|
| With acetic acid In ethanol for 2h; Heating; |
1,3-Propanediol bis(4-aminobenzoate) Specification
This chemical is called 1,3-Propanediol bis(4-aminobenzoate), and its systematic name is propane-1,3-diyl bis(4-aminobenzoate). With the molecular formula of C17H18N2O4, its molecular weight is 314.34. In addition, the CAS registry number of this chemical is 57609-64-0, and its product categories are C12 to C63; Carbonyl Compounds; Esters. However, this chemical is powder, and it should be stored in the sealed place which should be cool and dry.
Other characteristics of the 1,3-Propanediol bis(4-aminobenzoate) can be summarised as followings: (1)XLogP3: 3.7; (2)Rotatable Bond Count: 8; (3)Tautomer Count: 6; (4)Topological Polar Surface Area: 105; (5)Heavy Atom Count: 23; (6)Complexity: 350; (7)Covalently-Bonded Unit Count: 1; (8)ACD/LogP: 3.14; (9)# of Rule of 5 Violations: 0; (10)ACD/LogD (pH 5.5): 3.14; (11)ACD/LogD (pH 7.4): 3.14; (12)ACD/BCF (pH 5.5): 142.2; (13)ACD/BCF (pH 7.4): 142.38; (14)ACD/KOC (pH 5.5): 1209.19; (15)ACD/KOC (pH 7.4): 1210.71; (16)#H bond acceptors: 6; (17)#H bond donors: 4; (18)#Freely Rotating Bonds: 10; (19)Polar Surface Area: 59.08 Å2; (20)Index of Refraction: 1.622; (21)Molar Refractivity: 87.1 cm3; (22)Molar Volume: 247.1 cm3; (23)Polarizability: 34.53×10-24cm3; (24)Surface Tension: 58.4 dyne/cm; (25)Density: 1.14 g/cm3; (26)Flash Point: 257.4 °C; (27)Enthalpy of Vaporization: 82.62 kJ/mol; (28)Boiling Point: 547 °C at 760 mmHg; (29)Vapour Pressure: 5.11E-12 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: The 1,3-Propanediol bis(4-aminobenzoate) is irritating to eyes, so you should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCOC(=O)c1ccc(N)cc1)c2ccc(N)cc2
(2)InChI: InChI=1/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
(3)InChIKey: YPACMOORZSDQDQ-UHFFFAOYAW
(4)Std. 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
(5)Std. InChIKey: YPACMOORZSDQDQ-UHFFFAOYSA-N
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