1,3-Benzodioxole-5-propanoicacid, b-amino- (129042-60-0)

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