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Citrulline
CAS: 372-75-8 | C6H13N3O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
372-75-8
Molecular Formula:
C6H13N3O3
Molecular Mass:
175.19 g/mol
Names and Synonyms:
Citrulline
L-Ornithine, N5-(aminocarbonyl)-
Ornithine, N5-carbamoyl-, L-
N5-(Aminocarbonyl)-L-ornithine
α-Amino-δ-ureidovaleric acid
Nδ-Carbamylornithine
δ-Ureidonorvaline
Citrulline
N5-Carbamoyl-L-ornithine
Cit
L-Citrulline
NSC 27425
L-(+)-Citrulline
Identifiers:
SMILES:
N=C(O)NCCC[C@H](N)C(=O)O
InChI:
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
Key Properties
Melting Point
235.5 °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 | 175.19 g/mol | CAS Common Chemistry |
| 175.188 g/mol | RDKit | |
| 175.095691276 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NCCCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 235.5 °C | CAS Common Chemistry |
| Name | Citrulline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 119.42999999999999 Ų | RDKit |
| LogP | -0.7391300000000005 | RDKit |
| Molar Refractivity | 43.20340000000001 | RDKit |
