Structural formula
| Business number | 01AD |
|---|---|
| Molecular formula | C9H13NO2 |
| Molecular weight | 167.21 |
| label |
3-Hydroxy-α-[(methylamino)methyl]-benzyl alcohol |
Numbering system
CAS number:59-42-7
MDL number:None
EINECS number:200-424-8
RTECS number:DO7175000
BRN number:None
PubChem ID:None
Physical property data
None yet
Toxicological data
1, acute toxicity: women through the eyes TDLo: 188ug/kg; infants via eye TDLo: 5500ug/kg; rats via oral TDLo: 350mg/kg; Rat subcutaneousLD50 ：28mg/kg;
RatIntraduodenal LD50：65mg /kg; mouse intraperitoneal LDLo: 60mg/kg; mouse subcutaneously LD50: 875mg/kg; mouse intravenous LD50: 38mg/ kg
2 , reproductive toxicity: female rat intravenous TDLo: 20ug/kg, Conception after 6 weeks; female domestic venousTDLo: 40ug/kg, 16 weeks after conception
Ecological data
None yet
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 47.44
2. Molar Volume (m3/mol）：144.2
3. isotonic specific volume (90.2K):382.0
4. Surface Tension (dyne/cm):49.1
5. Polarizability（10-24cm3):18.81
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 3
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: 3
6. Topological molecule polar surface area 52.5
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 130
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 1
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 yet
Storage method
None yet
Synthesis method
None yet
Purpose
None yet
SUP>3):18.81
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 3
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: 3
6. Topological molecule polar surface area 52.5
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 130
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 1
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 yet
Storage method
None yet
Synthesis method
None yet
Purpose
None yet
微信扫一扫打赏
