Back to Search
Molecule
Propanoic Acid, 2-Hydroxy-, Compd. With 5-[(3,4,5-Trimethoxyphenyl)Methyl]-2,4-Pyrimidinediamine (1:1)
CAS: 23256-42-0 · C17H24N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23256-42-0
- Molecular Formula
- C17H24N4O6
- Molecular Mass
- 380.40 g/mol
Identifiers
CAS Registry Number
23256-42-0
SMILES
CC(O)C(=O)O.COc1cc(Cc2c[nH]c(=N)[nH]c2=N)cc(OC)c1OC
InChI Key
IIZVTUWSIKTFKO-UHFFFAOYSA-N
InChI
InChI=1S/C14H18N4O3.C3H6O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-2(4)3(5)6/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2,4H,1H3,(H,5,6)
Names and Synonyms
- Propanoic Acid, 2-Hydroxy-, Compd. With 5-[(3,4,5-Trimethoxyphenyl)Methyl]-2,4-Pyrimidinediamine (1:1) Systematic Name
- Propanoic acid, 2-hydroxy-, compd. with 5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine (1:1) Synonym
- Lactic acid, compd. with 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine (1:1) Synonym
- 2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-, mono(2-hydroxypropanoate) Synonym
- Trimethoprim lactate Synonym
- Lactotrim Synonym
- 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine lactate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.40 g/mol | CAS Common Chemistry |
| 380.4010000000002 g/mol | RDKit | |
| 380.401 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C.N=1C=C(C(=NC1N)N)CC2=CC(OC)=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N4O3.C3H6O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-2(4)3(5)6/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2,4H,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=IIZVTUWSIKTFKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanoic acid, 2-hydroxy-, compd. with 5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 164.49999999999997 Ų | RDKit |
| 164.5 Ų | RDKit | |
| LogP | 0.37014000000000086 | RDKit |
| 0.3701 | RDKit | |
| Molar Refractivity | 95.07340000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 380.16958448799994 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.
External Resources
Convert
Quick conversion
MW = 380.40 g/mol. Edit any field — others recompute live.
