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CAS No.: | 63699-78-5 |
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Name: | L-GLUTAMIC ACID GAMMA-(3-CARBOXY-4-NITROANILIDE) AMMONIUM SALT |
Molecular Structure: | |
Formula: | C12H16N4O7 |
Molecular Weight: | 328.278 |
Synonyms: | H-GLA(PNA)-OH;H-GLA(PNA)-OH NH3;H-GLU(3-CARBOXY-PNA)-OH;H-GLU(3-CARBOXY-PNA)-OH NH3;L-GLUTAMIC ACID-GAMMA-(3-CARBOXY-4-NITROANILIDE);L-GLUTAMIC ACID GAMMA-(3-CARBOXY-4-NITROANILIDE) AMMONIUM SALT;L-GAMMA-GLUTAMYL-3-CARBOXY-4-NITROANILIDE AMMONIUM SALT;GLUTAMIC ACID 5-(3-CARBOXY-4-NITROANILIDE) AMMONIUM SALT |
EINECS: | 264-418-7 |
Melting Point: | 187oC ± 2.0oC |
Boiling Point: | 718.3 °C at 760 mmHg |
Flash Point: | 388.2 °C |
Solubility: | H2O: 100 mg/mL, clear, yellow-green |
Appearance: | yellowish microcrystalline powder |
Safety: | 22-24/25 |
PSA: | 178.78000 |
LogP: | 2.04400 |
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The Ammonium (S)-5-((4-amino-4-carboxy-1-oxobutyl)amino)-2-nitrobenzoate is an organic compound with the formula C12H16N4O7. The IUPAC name of this chemical is azanium (2S)-2-amino-5-(3-carboxy-4-nitroanilino)-5-oxopentanoate. With the CAS registry number 63699-78-5 and EINECS 264-418-7, it is also named as benzoic acid, 5-[[(4S)-4-amino-4-carboxy-1-oxobutyl]amino]-2-nitro-, ammonium salt. When using it, people should not breathe dust and avoid contact with skin and eyes. Additionally, this chemical should be stored at the temperature of 2-8 °C.
The other characteristics of Ammonium (S)-5-((4-amino-4-carboxy-1-oxobutyl)amino)-2-nitrobenzoate can be summarized as: (1)#H bond acceptors: 11; (2)#H bond donors: 8; (3)#Freely Rotating Bonds: 8; (4)Polar Surface Area: 125.21 Å2; (5)Flash Point: 388.2 °C; (6)Enthalpy of Vaporization: 110.19 kJ/mol; (7)Boiling Point: 718.3 °C at 760 mmHg; (8)Vapour Pressure: 1.18E-21 mmHg at 25°C; (9)Rotatable Bond Count: 5; (10)Tautomer Count: 2; (11)Exact Mass: 328.101899; (12)MonoIsotopic Mass: 328.101899; (13)Topological Polar Surface Area: 179; (14)Heavy Atom Count: 23; (15)Complexity: 457.
The following are the toxicity data which has been tested.
1. SMILES:O=C(Nc1cc(c(cc1)[N+]([O-])=O)C(=O)O)CC[C@@H](C(=O)O)N.N
2. InChI:InChI=1/C12H13N3O7.H3N/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18;/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20);1H3/t8-;/m0./s1
3. InChIKey:GFABNNMTRVBLPZ-QRPNPIFTBJ
4. Std. InChI:InChI=1S/C12H13N3O7.H3N/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18;/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20);1H3/t8-;/m0./s1
5. Std. InChIKey:GFABNNMTRVBLPZ-QRPNPIFTSA-N