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Homoarginine
CAS: 156-86-5 | C7H16N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
156-86-5
Molecular Formula:
C7H16N4O2
Molecular Mass:
188.23 g/mol
Names and Synonyms:
Homoarginine
L-Lysine, N6-(aminoiminomethyl)-
Lysine, N6-amidino-, L-
Lysine, N6-amidino-
N6-(Aminoiminomethyl)-L-lysine
Homoarginine
L-Homoarginine
Homo-L-arginine
NSC 27429
NSC 88868
Identifiers:
SMILES:
N=C(N)NCCCC[C@H](N)C(=O)O
InChI:
InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
Key Properties
Melting Point
207-209 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.231 g/mol | RDKit | |
| 188.127325752 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Homoarginine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QUOGESRFPZDMMT-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 207-209 °C | CAS Common Chemistry |
| Name | L-Homoarginine | CAS Common Chemistry |
| Homoarginine | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 125.22000000000001 Ų | RDKit |
| LogP | -0.9483299999999992 | RDKit |
| Molar Refractivity | 49.379000000000005 | RDKit |
