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

• ChemBase ID: 267663
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(C(Cc1cc2c(OCO2)cc1)N)O
• Canonical SMILES: OC(=O)C(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)
• InChIKey: XHBLRJRZRFZSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(2H-1,3-benzodioxol-5-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(2H-1,3-benzodioxol-5-yl)propanoic acid
• Synonyms: 2-amino-3-(2H-1,3-benzodioxol-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD00666081
• PubChem SID: 164323573
• PubChem CID: 584658

CALCULATED PROPERTIES

• 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
• Polarizability: 20.411154 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -1.591

Product Information

• Purity: 95%; 98%