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Molecule
(Αs)-Α-Hydrazinyl-3,4-Dimethoxy-Α-Methylbenzenepropanoic Acid
CAS: 28860-96-0 · C12H18N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28860-96-0
- Molecular Formula
- C12H18N2O4
- Molecular Mass
- 254.29 g/mol
Identifiers
CAS Registry Number
28860-96-0
SMILES
COc1ccc(C[C@](C)(NN)C(=O)O)cc1OC
InChI Key
RPCRUCVXKKSQBD-LBPRGKRZSA-N
InChI
InChI=1S/C12H18N2O4/c1-12(14-13,11(15)16)7-8-4-5-9(17-2)10(6-8)18-3/h4-6,14H,7,13H2,1-3H3,(H,15,16)/t12-/m0/s1
Names and Synonyms
- (Αs)-Α-Hydrazinyl-3,4-Dimethoxy-Α-Methylbenzenepropanoic Acid Systematic Name
- Benzenepropanoic acid, α-hydrazinyl-3,4-dimethoxy-α-methyl-, (αS)- Synonym
- Benzenepropanoic acid, α-hydrazino-3,4-dimethoxy-α-methyl-, (S)- Synonym
- Hydrocinnamic acid, α-hydrazino-3,4-dimethoxy-α-methyl-, L- Synonym
- (αS)-α-Hydrazinyl-3,4-dimethoxy-α-methylbenzenepropanoic acid Synonym
- L-α-Hydrazino-α-methyl-β-(3,4-dimethoxyphenyl) propionic acid Synonym
- L-α-Hydrazino-3,4-dimethoxy-α-methylbenzenepropanoic acid Synonym
- L-α-Methyl-α-hydrazino-β-(3,4-dimethoxyphenyl)propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.29 g/mol | CAS Common Chemistry |
| 254.28599999999997 g/mol | RDKit | |
| 254.286 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NN)(C)CC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O4/c1-12(14-13,11(15)16)7-8-4-5-9(17-2)10(6-8)18-3/h4-6,14H,7,13H2,1-3H3,(H,15,16)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RPCRUCVXKKSQBD-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | (αS)-α-Hydrazinyl-3,4-dimethoxy-α-methylbenzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.81 Ų | RDKit |
| LogP | 0.5529000000000002 | RDKit |
| 0.5529 | RDKit | |
| Molar Refractivity | 66.61390000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 254.126657056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 254.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18N2O4.
