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Molecule
Folic Acid
CAS: 59-30-3 · C19H19N7O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59-30-3
- Molecular Formula
- C19H19N7O6
- Molecular Mass
- 441.40 g/mol
Identifiers
CAS Registry Number
59-30-3
SMILES
N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
InChI Key
OVBPIULPVIDEAO-LBPRGKRZSA-N
InChI
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
Names and Synonyms
- Folic Acid Synonym
- Folipac Synonym
- L-Glutamic acid, N-[4-[[(2-amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]- Synonym
- Folic acid Synonym
- L-Glutamic acid, N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]- Synonym
- N-[4-[[(2-Amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid Synonym
- Pteroylglutamic acid Synonym
- Vitamin Bc Synonym
- Vitamin M Synonym
- Pteroylmonoglutamic acid Synonym
- Pteroyl-L-glutamic acid Synonym
- Folacin Synonym
- Pteroyl-L-monoglutamic acid Synonym
- PGA Synonym
- Liver Lactobacillus casei factor Synonym
- Cytofol Synonym
- Foliamin Synonym
- Folsaure Synonym
- Folsan Synonym
- Folvite Synonym
- Incafolic Synonym
- Millafol Synonym
- Folettes Synonym
- Acifolic Synonym
- Folsav Synonym
- Folacid Synonym
- Vitamin Be Synonym
- Folbal Synonym
- Folcidin Synonym
- Dosfolat B activ Synonym
- NSC 3073 Synonym
- Folicet Synonym
- Foldine Synonym
- Aspol Synonym
- Folovit Synonym
- Folnak Synonym
- Vitamin B9 Synonym
- Dosfolat XS Synonym
- (2S)-2-[(4-[[(2-Amino-4-hydroxypteridin-6-yl)methyl]amino]phenyl)formamido]pentanedioic acid Synonym
- (2S)-2-[[4-[(2-Amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.40 g/mol | CAS Common Chemistry |
| 441.40400000000017 g/mol | RDKit | |
| 441.404 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N=C2NC=C(N=C12)CNC3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O)N | CAS Common Chemistry |
| InChI | InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OVBPIULPVIDEAO-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 250 °C (decomp) | CAS Common Chemistry |
| Name | Folic acid | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 214.26999999999995 Ų | RDKit |
| 214.27 Ų | RDKit | |
| 197.04 Ų | chempirical lib | |
| LogP | 0.19786999999999955 | RDKit |
| 0.1979 | RDKit | |
| Molar Refractivity | 108.73170000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 441.139681328 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.
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MW = 441.40 g/mol. Edit any field — others recompute live.
