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

• ChemBase ID: 812822
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(C[C@H](c1cc2c(OCO2)cc1)N)O
• Canonical SMILES: OC(=O)C[C@H](c1ccc2c(c1)OCO2)N
• 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)/t7-/m1/s1
• InChIKey: DJWMFJZOSZPAHI-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 723284-85-3

CALCULATED PROPERTIES

• Acid pKa: 3.1253514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7670765
• LogD (pH = 7.4): -1.7673732
• Log P: -1.7660887
• Molar Refractivity: 50.7525 cm^3
• Polarizability: 20.408916 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%