2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]acetic acid hydrochloride

• ChemBase ID: 272057
• Molecular Formular: C11H14ClNO4
• Molecular Mass: 259.68616
• Monoisotopic Mass: 259.06113561
• SMILES: c12c(OCCO1)ccc(c2)CNCC(=O)O.Cl
• Canonical SMILES: OC(=O)CNCc1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C11H13NO4.ClH/c13-11(14)7-12-6-8-1-2-9-10(5-8)16-4-3-15-9;/h1-2,5,12H,3-4,6-7H2,(H,13,14);1H
• InChIKey: LTBWTRRNQJWVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]acetic acid hydrochloride
• Synonyms: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD18089489
• PubChem SID: 164327967
• PubChem CID: 50988794

CALCULATED PROPERTIES

• Acid pKa: 1.1509602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9486892
• LogD (pH = 7.4): -1.9517671
• Log P: -1.948697
• Molar Refractivity: 56.348 cm^3
• Polarizability: 22.240505 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.632

Product Information

• Purity: 95%