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Molecule
Citrulline
CAS: 627-77-0 · C6H13N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 627-77-0
- Molecular Formula
- C6H13N3O3
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
627-77-0
SMILES
N=C(O)NCCCC(N)C(=O)O
InChI Key
RHGKLRLOHDJJDR-UHFFFAOYSA-N
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)
Names and Synonyms
- Citrulline Synonym
- Ornithine, N5-(aminocarbonyl)- Synonym
- Ornithine, N5-carbamoyl-, DL- Synonym
- DL-Ornithine, N5-(aminocarbonyl)- Synonym
- Citrulline, dl- Synonym
- N5-(Aminocarbonyl)ornithine Synonym
- DL-Citrulline Synonym
- (±)-Citrulline Synonym
- Norvaline, 5-[(aminocarbonyl)amino]- Synonym
- NSC 46711 Synonym
- 2-Amino-5-(carbamoylamino)pentanoic acid Synonym
- 2-Amino-5-ureido-pentanoic acid Synonym
- 2-Amino-5-ureidovaleric acid Synonym
- 2-Azaniumyl-5-(carbamoylamino)pentanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.188 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Citrulline | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=RHGKLRLOHDJJDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | DL-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 |
| 119.43 Ų | RDKit | |
| 107.58 Ų | chempirical lib | |
| LogP | -0.7391300000000005 | RDKit |
| -0.7391 | RDKit | |
| Molar Refractivity | 43.20340000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 175.095691276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 175.19 g/mol. Edit any field — others recompute live.
