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| CAS No.: | 34840-85-2 |
|---|---|
| Name: | 3-Amino-3-(3,4-dimethoxy-phenyl)-propionic acid |
| Molecular Structure: | |
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| Formula: | C11H15NO4 |
| Molecular Weight: | 225.244 |
| Synonyms: | 3-AMINO-3-(3,4-DIMETHOXYPHENYL)PROPANOIC ACID;DL-BETA-(3,4-DIMETHOXYPHENYL)ALANINE;DL-3-AMINO-3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID;RARECHEM AK HC T253;TIMTEC-BB SBB000651;SPECS AG-205/40088415;DL--(3,4-Dimethoxyphenyl)alanine;3-(3,4-DIMETHOXYPHENYL)-DL-BETA-ALANINE |
| Density: | 1.212 g/cm3 |
| Melting Point: | 223 °C (dec.)(lit.) |
| Boiling Point: | 379.667 °C at 760 mmHg |
| Flash Point: | 183.416 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| Safety: | 22-24/25 |
| PSA: | 81.78000 |
| LogP: | 1.87860 |
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Specification
The 3-Amino-3-(3,4-dimethoxy-phenyl)-propionic acid, with the CAS registry number of 34840-85-2, is also known as DL-beta-(3,4-Dimethoxyphenyl)alanine. This chemical's molecular formula is C11H15NO4 and molecular weight is 225.24. What's more, its IUPAC name is 3-Amino-3-(3, 4-dimethoxyphenyl)propanoic acid.
Physical properties about are: (1)ACD/LogP: 0.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.85; (4)ACD/LogD (pH 7.4): -1.85; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 48 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 58.89 cm3; (15)Molar Volume: 185.8 cm3; (16)Polarizability: 23.34×10-24 cm3; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.212 g/cm3; (19)Flash Point: 183.4 °C; (20)Enthalpy of Vaporization: 66.22 kJ/mol; (21)Boiling Point: 379.7 °C at 760 mmHg; (22)Vapour Pressure: 1.93E-06 mmHg at 25 °C; (23)Melting Point: 223 °C (dec. )(lit. ).
When you are using this chemical, please be cautious about it as the following:
The dust of this chemical can not be breathed. And you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CC(c1cc(OC)c(OC)cc1)N
(2) InChI: InChI=1/C11H15NO4/c1-15-9-4-3-7(5-10(9)16-2)8(12)6-11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)
(3) InChIKey: FGCXSFRGPCUBPW-UHFFFAOYAM