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Riboflavin
CAS: 83-88-5 | C17H20N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83-88-5
- Molecular Formula
- C17H20N4O6
- Molecular Mass
- 376.37 g/mol
Identifiers
CAS Registry Number
83-88-5
SMILES
Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChI Key
AUNGANRZJHBGPY-SCRDCRAPSA-N
InChI
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
Names and Synonyms
- Riboflavin Synonym
- Riboflavin Synonym
- Riboflavine Synonym
- Benzo[g]pteridine, riboflavin deriv. Synonym
- Beflavine Synonym
- Flaxain Synonym
- Hyre Synonym
- Lactoflavin Synonym
- Lactoflavine Synonym
- Ribipca Synonym
- Riboderm Synonym
- Vitamin B2 Synonym
- Vitamin G Synonym
- Flavaxin Synonym
- 6,7-Dimethyl-9-D-ribitylisoalloxazine Synonym
- Benzo[g]pteridine-2,4(3H,10H)-dione, 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)- Synonym
- Ribosyn Synonym
- Vitaflavine Synonym
- Ribotone Synonym
- Ribovel Synonym
- Beflavin Synonym
- Ribocrisina Synonym
- Vitasan B2 Synonym
- Lactobene Synonym
- Flavin BB Synonym
- Russupteridine yellow III Synonym
- 1-Deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitol Synonym
- 6,7-Dimethyl-9-ribitylisoalloxazine Synonym
- E 101 Synonym
- C.I. Food Yellow 15 Synonym
- Food Yellow 15 Synonym
- (-)-Riboflavin Synonym
- C.I. 50900 Synonym
- E 101 (dye) Synonym
- San Yellow B Synonym
- NSC 33298 Synonym
- NCI 0033298 Synonym
- D-Ribitol, 1-deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)- Synonym
- 7,8-Dimethyl-10-ribitylisoalloxazine Synonym
- Ricrolin Synonym
- Riboflavin E101 Synonym
- Riboflavin FP Synonym
- Riboflavin F Synonym
- 7,8-Dimethyl-10-(1,2,3,4,5-pentahydroxypentyl)benzo[g]pteridine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.37 g/mol | CAS Common Chemistry |
| 376.36900000000014 g/mol | RDKit | |
| 376.369 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C2C(=NC=3C=C(C(=CC3N2CC(O)C(O)C(O)CO)C)C)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-N | CAS Common Chemistry |
| Melting Point | 278-279 °C (decomp) | CAS Common Chemistry |
| Name | Riboflavin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 161.82 Ų | RDKit |
| 167.3 Ų | chempirical lib | |
| LogP | -1.3112600000000005 | RDKit |
| -1.3113 | RDKit | |
| Molar Refractivity | 94.46 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 376.13828435999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
