(2R)-2-amino-3-(2H-1,3-benzodioxol-5-yl)propanoic acid

• ChemBase ID: 809373
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)([C@@H](Cc1cc2c(OCO2)cc1)N)O
• Canonical SMILES: OC(=O)[C@@H](Cc1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C10H11NO4/c11-7(10(12)13)3-6-1-2-8-9(4-6)15-5-14-8/h1-2,4,7H,3,5,11H2,(H,12,13)/t7-/m1/s1
• InChIKey: XHBLRJRZRFZSGW-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(2H-1,3-benzodioxol-5-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(2H-1,3-benzodioxol-5-yl)propanoic acid
• Synonyms: (R)-2-AMINO-3-BENZO[1,3]DIOXOL-5-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Polarizability: 20.411154 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.5511587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5617282
• LogD (pH = 7.4): -1.5653266
• Log P: -1.5617841
• Molar Refractivity: 50.8832 cm^3

PROPERTIES

Product Information

• Purity: 98%