Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
3-Amino-3-benzo[1,3]dioxol-5-ylpropionic acid |
EINECS | N/A |
CAS No. | 129042-60-0 | Density | 1.404g/cm3 |
PSA | 81.78000 | LogP | 1.59010 |
Solubility | N/A | Melting Point |
N/A |
Formula | C10H11NO4 | Boiling Point | 381.9 °C at 760 mmHg |
Molecular Weight | 209.202 | Flash Point | 184.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-AMINO-3-BENZO[1,3]DIOXOL-5-YL-PROPIONIC ACID;3-Amino-3-(3,4-methylendioxyphenyl)propionic acid |
Article Data | 12 |
The 3-Amino-3-benzo[1,3]dioxol-5-ylpropionic acid, with CAS registry number 129042-60-0, has the systematic name of 3-amino-3-(1,3-benzodioxol-5-yl)propanoic acid. Besides this, it is also called 1,3-benzodioxole-5-propanoic acid, β-amino-. And the chemical formula of this chemical is C10H11NO4.
Physical properties of 3-Amino-3-benzo[1,3]dioxol-5-ylpropionic acid: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.72; (4)ACD/LogD (pH 7.4): -1.73; (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: 4; (12)Polar Surface Area: 48 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 51.69 cm3; (15)Molar Volume: 148.9 cm3; (16)Polarizability: 20.49×10-24cm3; (17)Surface Tension: 68.4 dyne/cm; (18)Enthalpy of Vaporization: 66.48 kJ/mol; (19)Vapour Pressure: 1.63E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(c1ccc2OCOc2c1)N
(2)InChI: InChI=1/C10H11NO4/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7H,4-5,11H2,(H,12,13)
(3)InChIKey: DJWMFJZOSZPAHI-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C10H11NO4/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7H,4-5,11H2,(H,12,13)
(5)Std. InChIKey: DJWMFJZOSZPAHI-UHFFFAOYSA-N