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100072-54-6

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Basic Information
CAS No.: 100072-54-6
Name: 4-N-Maleimidophenyl butanoic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 100072-54-6 (4-N-Maleimidophenyl butanoic acid)
Formula: C14H13NO4
Molecular Weight: 259.262
Synonyms: 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid;4-N-Maleimidophenyl butanoic acid;
Density: 1.354 g/cm3
Boiling Point: 456.194 °C at 760 mmHg
Flash Point: 229.698 °C
PSA: 74.68000
LogP: 1.75920
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Specification

The Benzenebutanoic acid,4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-, with the CAS registry number 100072-54-6, has the systematic name of 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C14H13NO4.

The characteristics of Benzenebutanoic acid,4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)- are as followings: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.155; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.387; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 74.68 Å2; (12)Index of Refraction: 1.614; (13)Molar Refractivity: 66.705 cm3; (14)Molar Volume: 191.456 cm3; (15)Polarizability: 26.444×10-24cm3; (16)Surface Tension: 62.026 dyne/cm; (17)Density: 1.354 g/cm3; (18)Flash Point: 229.698 °C; (19)Enthalpy of Vaporization: 75.457 kJ/mol; (20)Boiling Point: 456.194 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCC(c1ccc(cc1)N2C(=O)C=CC2=O)C(=O)O
(2)InChI: InChI=1/C14H13NO4/c1-2-11(14(18)19)9-3-5-10(6-4-9)15-12(16)7-8-13(15)17/h3-8,11H,2H2,1H3,(H,18,19)
(3)InChIKey: JTXKSTIGCAWIEQ-UHFFFAOYAR