Basic information
- Name:
L-Histidine,N,1-bis(2,4-dinitrophenyl)-
- CAS No.:
3129-33-7
- Molecular Structure:
- Formula:
- C18H13N7O10
- Molecular Weight:
- 487.34
- Synonyms:
- Histidine,N,1-bis(2,4-dinitrophenyl)- (7CI);Histidine, N,1-bis(2,4-dinitrophenyl)-, L-(8CI);Imidazole-4-alanine, N,1-bis(2,4-dinitrophenyl)-, L- (6CI);Di-2,4-dinitrophenyl-L-histidine;N,N'-Di(2,4-DNP)-L-histidine;N,N'-Di(2,4-dinitrophenyl)-L-histidine;NSC 89980;
- Density:
- 1.78 g/cm3
- Boiling Point:
- 848.3 °C at 760 mmHg
- Flash Point:
- 466.8 °C
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Specification
The CAS register number of L-Histidine,N,1-bis(2,4-dinitrophenyl)- is 3129-33-7. It also can be called as Bis(2,4-dinitrophenyl)-L-Histidine and the systematic name about this chemical is N,N-bis(2,4-dinitrophenyl)-L-histidine. The molecular formula about this chemical is C18H13N7O10 and the molecular weight is 487.34. It belongs to the following product categories which include Amino Acids; Amino Acids (N-Protected); Biochemistry; DNP-Amino Acids and so on.
Physical properties about L-Histidine,N,1-bis(2,4-dinitrophenyl)- are: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): 0.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.79; (8)ACD/KOC (pH 7.4): 1.99; (9)#H bond acceptors: 17; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 230.64Å2; (13)Index of Refraction: 1.746; (14)Molar Refractivity: 114.31 cm3; (15)Molar Volume: 281.6 cm3; (16)Polarizability: 45.31x10-24cm3; (17)Surface Tension: 99.8 dyne/cm; (18)Enthalpy of Vaporization: 129.18 kJ/mol; (19)Boiling Point: 848.3 °C at 760 mmHg; (20)Vapour Pressure: 1.35E-30 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c3ccc(N(c1ccc([N+]([O-])=O)cc1[N+]([O-])=O)[C@H](C(=O)O)Cc2cncn2)c([N+]([O-])=O)c3
(2)InChI: InChI=1/C18H13N7O10/c26-18(27)17(5-10-8-19-9-20-10)21(13-3-1-11(22(28)29)6-15(13)24(32)33)14-4-2-12(23(30)31)7-16(14)25(34)35/h1-4,6-9,17H,5H2,(H,19,20)(H,26,27)/t17-/m0/s1
(3)InChIKey: DYPVFKXVTXSSTH-KRWDZBQOBM
(4)Std. InChI: InChI=1S/C18H13N7O10/c26-18(27)17(5-10-8-19-9-20-10)21(13-3-1-11(22(28)29)6-15(13)24(32)33)14-4-2-12(23(30)31)7-16(14)25(34)35/h1-4,6-9,17H,5H2,(H,19,20)(H,26,27)/t17-/m0/s1
(5)Std. InChIKey: DYPVFKXVTXSSTH-KRWDZBQOSA-N