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Molecule
Α-Amino-1H-Pyrrolo[2,3-B]Pyridine-3-Propanoic Acid
CAS: 7303-50-6 · C10H11N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7303-50-6
- Molecular Formula
- C10H11N3O2
- Molecular Mass
- 205.22 g/mol
Identifiers
CAS Registry Number
7303-50-6
SMILES
NC(Cc1c[nH]c2ncccc12)C(=O)O
InChI Key
SNLOIIPRZGMRAB-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)
Names and Synonyms
- Α-Amino-1H-Pyrrolo[2,3-B]Pyridine-3-Propanoic Acid Synonym
- 1H-Pyrrolo[2,3-b]pyridine-3-propanoic acid, α-amino- Synonym
- 1H-Pyrrolo[2,3-b]pyridine-3-propionic acid, α-amino-, DL- Synonym
- 1H-Pyrrolo[2,3-b]pyridine-3-propanoic acid, α-amino-, (±)- Synonym
- α-Amino-1H-pyrrolo[2,3-b]pyridine-3-propanoic acid Synonym
- 1H-Pyrrolo[2,3-b]pyridine-3-alanine Synonym
- NSC 19495 Synonym
- Azatryptophan Synonym
- DL-Azatryptophan Synonym
- 7-Aza-DL-tryptophan Synonym
- 7-Azatryptophan Synonym
- Aza-T Synonym
- DL-7-Azatryptophan Synonym
- 2-Azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate Synonym
- 2-Amino-3-[1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.22 g/mol | CAS Common Chemistry |
| 205.21699999999998 g/mol | RDKit | |
| 205.217 g/mol | RDKit | |
| 206.225 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CC1=CNC=2N=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=SNLOIIPRZGMRAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 257-259 °C (decomp) @ Solvent: Water, Acetone | CAS Common Chemistry |
| Name | α-Amino-1H-pyrrolo[2,3-b]pyridine-3-propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.00000000000001 Ų | RDKit |
| 92.0 Ų | RDKit | |
| 87.68 Ų | chempirical lib | |
| LogP | 0.5172999999999999 | RDKit |
| 0.5173 | RDKit | |
| 0.51 | chempirical lib | |
| Molar Refractivity | 55.40890000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 205.085126592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 205.22 g/mol. Edit any field — others recompute live.
