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

• ChemBase ID: 16834
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(C(=O)O)C(c1cc2c(OCO2)cc1)N
• Canonical SMILES: OC(=O)CC(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)
• InChIKey: DJWMFJZOSZPAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72071-75-1; 129042-60-0
• MDL Number: MFCD00736965
• PubChem SID: 160980141
• PubChem CID: 2764288

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

Physical Property

• Melting Point: 213 - 214 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%
• Classification: Derivatives & analogs of Natural Compounds