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Molecule
Coelenteramine
CAS: 37156-84-6 · C17H15N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37156-84-6
- Molecular Formula
- C17H15N3O
- Molecular Mass
- 277.33 g/mol
Identifiers
CAS Registry Number
37156-84-6
SMILES
Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1
InChI Key
BWNPYAKFDUFNND-UHFFFAOYSA-N
InChI
InChI=1S/C17H15N3O/c18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13/h1-9,11,21H,10H2,(H2,18,19)
Names and Synonyms
- Coelenteramine Common Name
- Phenol, 4-[5-amino-6-(phenylmethyl)-2-pyrazinyl]- Synonym
- Phenol, 4-[5-amino-6-(phenylmethyl)pyrazinyl]- Synonym
- 4-[5-Amino-6-(phenylmethyl)-2-pyrazinyl]phenol Synonym
- 2-Amino-3-benzyl-5-(4′-hydroxyphenyl)pyrazine Synonym
- 2-Amino-3-benzyl 5-(p-hydroxyphenyl)pyrazine Synonym
- Coelenteramine Synonym
- Etioluciferin (Oplophorus) Synonym
- Etioluciferin Synonym
- Aetioluciferin Synonym
- 2-Amino-3-benzyl-5-(4-hydroxyphenyl)pyrazine Synonym
- 4-(5-Amino-6-benzylpyrazin-2-yl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.33 g/mol | CAS Common Chemistry |
| 277.327 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coelenteramine | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C2=NC(=C(N=C2)N)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H15N3O/c18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13/h1-9,11,21H,10H2,(H2,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=BWNPYAKFDUFNND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201.6-203.1 °C | CAS Common Chemistry |
| Name | 4-[5-Amino-6-(phenylmethyl)-2-pyrazinyl]phenol | CAS Common Chemistry |
| Coelenteramine | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 72.03 Ų | RDKit |
| 70.97 Ų | chempirical lib | |
| LogP | 3.0222000000000016 | RDKit |
| 3.0222 | RDKit | |
| Molar Refractivity | 82.79320000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 277.1215121 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 277.33 g/mol. Edit any field — others recompute live.
