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CAS No.: | 24940-57-6 |
---|---|
Name: | N,N-DIMETHYL-HIS-OH |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H13N3O2 |
Molecular Weight: | 183.21 |
Synonyms: | N,N-Dimethylhistidine; |
Density: | 1.258 g/cm3 |
Boiling Point: | 412.3 °C at 760 mmHg |
Flash Point: | 203.1 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 69.22000 |
LogP: | -0.03300 |
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The L-Histidine,N,N-dimethyl-, with the CAS registry number 24940-57-6, is also known as N,N-Dimethylhistidine. This chemical's molecular formula is C8H13N3O2 and molecular weight is 183.2077. What's more, its IUPAC name is called (2S)-2-(Dimethylamino)-3-(1H-imidazol-5-yl)propanoic acid.
Physical properties about L-Histidine,N,N-dimethyl- are: (1)ACD/LogP: -0.59; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.92; (4)ACD/LogD (pH 7.4): -3.17; (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: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 47.36Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 47.46 cm3; (15)Molar Volume: 145.5 cm3; (16)Surface Tension: 58 dyne/cm; (17)Density: 1.258 g/cm3; (18)Flash Point: 203.1 °C; (19)Enthalpy of Vaporization: 70.1 kJ/mol; (20)Boiling Point: 412.3 °C at 760 mmHg; (21)Vapour Pressure: 1.55E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(N(C)C)Cc1cncn1
(2) InChI: InChI=1/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)
(3) InChIKey: IMOBSLOLPCWZKQ-UHFFFAOYAS