2-Cyano-3-(3,4-dimethoxyphenyl)propionic Acid - CAS 55502-61-9
Catalog: |
BB029064 |
Product Name: |
2-Cyano-3-(3,4-dimethoxyphenyl)propionic Acid |
CAS: |
55502-61-9 |
Synonyms: |
2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid; 2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid |
IUPAC Name: | 2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid |
Description: | 2-Cyano-3-(3,4-dimethoxyphenyl)propionic Acid (CAS# 55502-61-9 ) is a useful research chemical. |
Molecular Weight: | 235.24 |
Molecular Formula: | C12H13NO4 |
Canonical SMILES: | COC1=C(C=C(C=C1)CC(C#N)C(=O)O)OC |
InChI: | InChI=1S/C12H13NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-4,6,9H,5H2,1-2H3,(H,14,15) |
InChI Key: | KKZDZTIKRNEPQG-UHFFFAOYSA-N |
Boiling Point: | 417.1 °C at 760 mmHg |
Density: | 1.227 g/cm3 |
LogP: | 1.47068 |
GHS Hazard Statement: | H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
Precautionary Statement: | P264, P280, P305+P351+P338, and P337+P313 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
KR-101709535-B1 | Novel method for preparing donepezil | 20151229 |
Complexity: | 309 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 235.08445790 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 235.08445790 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 79.6 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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