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CAS No.: | 394655-20-0 |
---|---|
Name: | 3-AMINO-2-[(2-AMINOETHYL)AMINO]BENZOIC ACID |
Molecular Structure: | |
Formula: | C9H13N3O2 |
Molecular Weight: | 195.22 |
Synonyms: | 3-Amino-2-[(2-aminoethyl)amino]benzoic acid; |
Density: | 1.356 g/cm3 |
Boiling Point: | 450.9 °C at 760 mmHg |
Flash Point: | 226.5 °C |
Hazard Symbols: | Xi |
PSA: | 101.37000 |
LogP: | 1.69210 |
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The Benzoic acid,3-amino-2-[(2-aminoethyl)amino]- has the CAS registry number 394655-20-0. This chemical's molecular formula is C9H13N3O2 and molecular weight is 195.22. What's more, its systematic name is 3-Amino-2-[(2-aminoethyl)amino]benzoic acid.
Physical properties of Benzoic acid,3-amino-2-[(2-aminoethyl)amino]- are: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.81; (4)ACD/LogD (pH 7.4): -1.7; (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: 5; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 36.02 Å2; (13)Index of Refraction: 1.693; (14)Molar Refractivity: 55.19 cm3; (15)Molar Volume: 143.8 cm3; (16)Polarizability: 21.88×10-24 cm3; (17)Surface Tension: 74.6 dyne/cm; (18)Density: 1.356 g/cm3; (19)Flash Point: 226.5 °C; (20)Enthalpy of Vaporization: 74.8 kJ/mol; (21)Boiling Point: 450.9 °C at 760 mmHg; (22)Vapour Pressure: 6.45E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cccc(N)c1NCCN
(2)InChI: InChI=1S/C9H13N3O2/c10-4-5-12-8-6(9(13)14)2-1-3-7(8)11/h1-3,12H,4-5,10-11H2,(H,13,14)
(3)InChIKey: SWSKNWWEQFLJIL-UHFFFAOYSA-N