Hosveratamine
Structural formula
| Business number | 03BT |
|---|---|
| Molecular formula | C10H15NO2 |
| Molecular weight | 181.23 |
| label |
3,4-Dimethoxyphenylethylamine, 2-(3,4-Dimethoxyphenyl)ethylamine, 2-(3,4-Dimethoxy)ethylamine, High veratrylamine, 2-(3,4-Dimethoxyphenyl)ethylamine, Homoveratrylamine, aromatic compounds |
Numbering system
CAS number:120-20-7
MDL number:MFCD00008188
EINECS number:204-376-9
RTECS number:SH2300000
BRN number:474393
PubChem number:24893271
Physical property data
1. Characteristics: Solid crystal.
2. Density (g/mL,25℃): 1.074
3. Relative vapor density (g/mL,air =1): Undetermined
4. Melting point (ºC): 124
5. Boiling point (ºC,normal pressure): Undetermined
6. Boiling point (ºC, 2.0KPa):188
7. Refractive index: Undetermined
8. Flashpoint (ºC): Undetermined
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg,ºC): Undetermined
12. Saturated vapor pressure (kPa, ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water (octanol/Log value of the partition coefficient for water: undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
1. Acute toxicity: Mouse oral LD50: 181mg/kg
Mouse intravenously LD50: 56mg/kg
Ecological data
None
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 52.69
2. Molar volume (m3/mol）：173.9
3. isotonic specific volume (90.2K):426.2
4. Surface Tension (dyne/cm):36.0
5. Polarizability（10-24cm3):20.88
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 4
5. Number of tautomers: none
6. Topological molecule polar surface area 44.5
7. Number of heavy atoms: 13
8. Surface charge: 0
9. Complexity: 141
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
None
Storage method
None
Synthesis method
From 3,4-dimethoxyphenylacetonitrile ([93-17-4]) obtained by catalytic hydrogenation.
Purpose
Used as an intermediate in organic synthesis.
3/mol):173.9
3. isotonic specific volume (90.2K):426.2
4. Surface Tension (dyne/cm):36.0
5. Polarizability（10-24cm3):20.88
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 4
5. Number of tautomers: none
6. Topological molecule polar surface area 44.5
7. Number of heavy atoms: 13
8. Surface charge: 0
9. Complexity: 141
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
None
Storage method
None
Synthesis method
From 3,4-dimethoxyphenylacetonitrile ([93-17-4]) obtained by catalytic hydrogenation.
Purpose
Used as an intermediate in organic synthesis.
