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(Αs)-Α-Hydrazinyl-3,4-Dimethoxy-Α-Methylbenzenepropanoic Acid
CAS: 28860-96-0 | C12H18N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28860-96-0
Molecular Formula:
C12H18N2O4
Molecular Mass:
254.29 g/mol
Names and Synonyms:
(Αs)-Α-Hydrazinyl-3,4-Dimethoxy-Α-Methylbenzenepropanoic Acid
Benzenepropanoic acid, α-hydrazinyl-3,4-dimethoxy-α-methyl-, (αS)-
Benzenepropanoic acid, α-hydrazino-3,4-dimethoxy-α-methyl-, (S)-
Hydrocinnamic acid, α-hydrazino-3,4-dimethoxy-α-methyl-, L-
(αS)-α-Hydrazinyl-3,4-dimethoxy-α-methylbenzenepropanoic acid
L-α-Hydrazino-α-methyl-β-(3,4-dimethoxyphenyl) propionic acid
L-α-Hydrazino-3,4-dimethoxy-α-methylbenzenepropanoic acid
L-α-Methyl-α-hydrazino-β-(3,4-dimethoxyphenyl)propionic acid
Identifiers:
SMILES:
COc1ccc(C[C@](C)(NN)C(=O)O)cc1OC
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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6
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.29 g/mol | CAS Common Chemistry |
| 254.28599999999997 g/mol | RDKit | |
| 254.126657056 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 |
| Molar Refractivity | 66.61390000000003 | RDKit |
