Name: 2-beta-Carboxyethylamino-4-aminobenzenesulfonicacid
SKU: 334757-72-1

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Basic Information

Molecular Structure:
CAS No.:	334757-72-1
Name:	2-beta-Carboxyethylamino-4-aminobenzenesulfonicacid

Formula:	C₉H₁₂N₂O₅S
Molecular Weight:	260.27
Synonyms:	4-Amino-2-(2-carboxy)ethylaminobenzenesulfonicacid;4-Amino-2-[(2-carboxyethyl)amino]-1-benzenesulfonic acid;2-beta-Carboxyethylamino-4-aminobenzenesulfonicacid;
Density:	1.606 g/cm³
PSA:	138.10000
LogP:	2.13710

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Specification

The CAS register number of 2-beta-Carboxyethylamino-4-aminobenzenesulfonicacid is 334757-72-1. It also can be called as N-(5-Amino-2-sulfophenyl)-beta-alanine and the systematic name about this chemical is alanine, N-(5-amino-2-sulfophenyl)-. The molecular formula about this chemical is C₉H₁₂N₂O₅S and molecular weight is 260.27.

Physical properties about 2-beta-Carboxyethylamino-4-aminobenzenesulfonicacid are: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 7; (7)#H bond donors: 5; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 138.1Å²; (10)Index of Refraction: 1.661; (11)Molar Refractivity: 59.88 cm³; (12)Molar Volume: 161.9 cm³; (13)Polarizability: 23.74x10^-24cm³; (14)Surface Tension: 87.2 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C(=O)O)Nc1cc(ccc1S(=O)(=O)O)N
(2)InChI: InChI=1/C9H12N2O5S/c1-5(9(12)13)11-7-4-6(10)2-3-8(7)17(14,15)16/h2-5,11H,10H2,1H3,(H,12,13)(H,14,15,16)
(3)InChIKey: TXBYLGARZDFQDR-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C9H12N2O5S/c1-5(9(12)13)11-7-4-6(10)2-3-8(7)17(14,15)16/h2-5,11H,10H2,1H3,(H,12,13)(H,14,15,16)
(5)Std. InChIKey: TXBYLGARZDFQDR-UHFFFAOYSA-N