Hosveratamine

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Structural formula of homoveratamine

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. Polarizability10-24cm3):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. Polarizability10-24cm3):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.

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