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Home > Nitro Compounds > 114787-84-7
114787-84-7 | L-Histidine, 3-[(3-methyl-4-nitrophenyl)methyl]-, dihydrochloride (9CI)
CAS No: 114787-84-7 Catalog No: AG000F7K MDL No:
Product Description
Catalog Number:
AG000F7K
Chemical Name:
L-Histidine, 3-[(3-methyl-4-nitrophenyl)methyl]-, dihydrochloride (9CI)
CAS Number:
114787-84-7
Molecular Formula:
C14H18Cl2N4O4
Molecular Weight:
377.2231
IUPAC Name:
(2S)-2-amino-3-[3-[(3-methyl-4-nitrophenyl)methyl]imidazol-4-yl]propanoic acid
InChI:
InChI=1S/C14H16N4O4/c1-9-4-10(2-3-13(9)18(21)22)7-17-8-16-6-11(17)5-12(15)14(19)20/h2-4,6,8,12H,5,7,15H2,1H3,(H,19,20)/t12-/m0/s1
InChI Key:
XZWIGEMGSAZUPD-LBPRGKRZSA-N
SMILES:
OC(=O)[C@H](Cc1cncn1Cc1ccc(c(c1)C)[N+](=O)[O-])N.Cl.Cl
Properties
Complexity:
414
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
304.117g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
304.306g/mol
Monoisotopic Mass:
304.117g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
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