Name: 4-PIPERAZIN-1-YL-BENZOIC ACID
SKU: 85474-75-5

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Basic Information

Molecular Structure:
CAS No.:	85474-75-5
Name:	4-PIPERAZIN-1-YL-BENZOIC ACID
Article Data:	3

Formula:	C₁₁H₁₄N₂O₂
Molecular Weight:	206.244
Synonyms:	1-(4-Carboxyphenyl)piperazine;4-Piperazin-1-yl-benzoic acid;4-Piperazinylbenzoic acid;
Density:	1.211 g/cm³
Melting Point:	295 °C
Boiling Point:	424.7 °C at 760 mmHg
Flash Point:	210.6 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	52.57000
LogP:	1.18820

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Specification

The IUPAC name of Benzoic acid,4-(1-piperazinyl)- is 4-piperazin-1-ylbenzoic acid. With the CAS registry number 85474-75-5, it is also named as 1-(4-Carboxyphenyl)piperazine. The product's categories are Pharmacetical; Piperazines. In addition, its molecular formula is C₁₁H₁₄N₂O₂ and its molecular weight is 206.24.

The other characteristics of Benzoic acid,4-(1-piperazinyl)- can be summarized as: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.75; (4)ACD/LogD (pH 7.4): -1.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 32.78 Å²; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 56.73 cm³; (15)Molar Volume: 170.2 cm³; (16)Polarizability: 22.49×10^-24cm³; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.211 g/cm³; (19)Flash Point: 210.6 °C; (20)Melting Point: 295 °C; (21)Enthalpy of Vaporization: 71.6 kJ/mol; (22)Boiling Point: 424.7 °C at 760 mmHg; (23)Vapour Pressure: 5.71E-08 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)c1ccc(cc1)N2CCNCC2
(2)InChI: InChI=1/C11H14N2O2/c14-11(15)9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)
(3)InChIKey: IAGYKSQGLCAAAD-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C11H14N2O2/c14-11(15)9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)
(5)Std. InChIKey: IAGYKSQGLCAAAD-UHFFFAOYSA-N