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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
Names and Synonyms:
Histidine
L-Histidine
Histidine, L-
Histidine
1H-Imidazole-4-propanoic acid, α-amino-, (S)-
(S)-4-(2-Amino-2-carboxyethyl)imidazole
Glyoxaline-5-alanine
L-(-)-Histidine
(S)-Histidine
(S)-α-Amino-1H-imidazole-4-propanoic acid
1H-Imidazole-4-alanine, (S)-
L-Alanine, 3-(1H-imidazol-4-yl)-
NSC 137773
(2S)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid
8: PN: EP2878667 TABLE: 5 claimed sequence
(S)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid
(2S)-2-Azaniumyl-3-(1H-imidazol-5-yl)propanoate
(2S)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid
124: PN: WO2020191245 SEQID: 252 claimed protein
103: PN: WO2021061872 SEQID: 103 claimed protein
Identifiers:
SMILES:
N[C@@H](Cc1cnc[nH]1)C(=O)O
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
Key Properties
Melting Point
287 °C (decomp)
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 | 155.16 g/mol | CAS Common Chemistry |
| 155.15699999999998 g/mol | RDKit | |
| 155.069476528 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 |
| LogP | -0.6359000000000001 | RDKit |
| Molar Refractivity | 37.9029 | RDKit |
