2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

• ChemBase ID: 287057
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: O=C(O)C(N)c1ccc2OCCOc2c1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N
• InChI: InChI=1S/C10H11NO4/c11-9(10(12)13)6-1-2-7-8(5-6)15-4-3-14-7/h1-2,5,9H,3-4,11H2,(H,12,13)
• InChIKey: BNLLZPGNWVELHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• IUPAC Traditional name: amino(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• Synonyms: 2-Amino-2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetic acid

Database IDs

• CAS Number: 73101-09-4
• PubChem SID: 180672588
• PubChem CID: 4625672

CALCULATED PROPERTIES

• Acid pKa: 1.4552077
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.960376
• LogD (pH = 7.4): -1.9772061
• Log P: -1.9602962
• Molar Refractivity: 51.3187 cm^3
• Polarizability: 20.410126 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%