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Molecule
Histidine
CAS: 71-00-1 · C6H9N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71-00-1
- Molecular Formula
- C6H9N3O2
- Molecular Mass
- 155.16 g/mol
Identifiers
CAS Registry Number
71-00-1
SMILES
N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI Key
HNDVDQJCIGZPNO-YFKPBYRVSA-N
InChI
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
Names and Synonyms
- Histidine Synonym
- L-Histidine Synonym
- Histidine, L- Synonym
- Histidine Synonym
- 1H-Imidazole-4-propanoic acid, α-amino-, (S)- Synonym
- (S)-4-(2-Amino-2-carboxyethyl)imidazole Synonym
- Glyoxaline-5-alanine Synonym
- L-(-)-Histidine Synonym
- (S)-Histidine Synonym
- (S)-α-Amino-1H-imidazole-4-propanoic acid Synonym
- 1H-Imidazole-4-alanine, (S)- Synonym
- L-Alanine, 3-(1H-imidazol-4-yl)- Synonym
- NSC 137773 Synonym
- (2S)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid Synonym
- 8: PN: EP2878667 TABLE: 5 claimed sequence Synonym
- (S)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid Synonym
- (2S)-2-Azaniumyl-3-(1H-imidazol-5-yl)propanoate Synonym
- (2S)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid Synonym
- 124: PN: WO2020191245 SEQID: 252 claimed protein Synonym
- 103: PN: WO2021061872 SEQID: 103 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.16 g/mol | CAS Common Chemistry |
| 155.15699999999998 g/mol | RDKit | |
| 155.157 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Histidine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 287 °C (decomp) | CAS Common Chemistry |
| Name | L-Histidine | CAS Common Chemistry |
| Histidine | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.0 Ų | RDKit |
| 87.71 Ų | chempirical lib | |
| LogP | -0.6359000000000001 | RDKit |
| -0.6359 | RDKit | |
| Molar Refractivity | 37.9029 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 155.069476528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 155.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N3O2.
