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56182-28-6

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Basic Information
CAS No.: 56182-28-6
Name: 4-(2-AMINO-PHENYL)-BUTYRIC ACID HCL
Article Data: 4
Molecular Structure:
Molecular Structure of 56182-28-6 (4-(2-AMINO-PHENYL)-BUTYRIC ACID HCL)
Formula: C10H13NO2
Molecular Weight: 215.68
Synonyms: NSC89250;AC1L9DD4;NCIStruc1_000925;NCIStruc2_000356;NCI89250;CID417330;
Density: 1.177 g/cm3
Melting Point: 165-167°C
Boiling Point: 364 °C at 760 mmHg
Flash Point: 173.9 °C
PSA: 63.32000
LogP: 3.05930
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Specification

The 4-(2-Aminophenyl)butanoic acid with CAS registry number of 56182-28-6 is also known as NSC89250. The IUPAC name and product name are the same. In addition, the formula is C10H13NO2 and the molecular weight is 179.22.

Physical properties about 4-(2-Aminophenyl)butanoic acid are: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.31; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 14.68; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 29.54Å2; (12)Index of Refraction: 1.583; (13)Molar Refractivity: 50.86 cm3; (14)Molar Volume: 152.1 cm3; (15)Surface Tension: 53.2 dyne/cm; (16)Density: 1.177 g/cm3; (17)Flash Point: 173.9 °C; (18)Enthalpy of Vaporization: 64.37 kJ/mol; (19)Boiling Point: 364 °C at 760 mmHg; (20)Vapour Pressure: 6.16E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C(=C1)CCCC(=O)O)N
2. InChI: InChI=1S/C10H13NO2/c11-9-6-2-1-4-8(9)5-3-7-10(12)13/h1-2,4,6H,3,5,7,11H2,(H,12,13)
3. InChIKey: FEJUPMPORLHXGG-UHFFFAOYSA-N