2-{[(7-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}acetic acid hydrochloride

• ChemBase ID: 235817
• Molecular Formular: C10H11Cl2NO4
• Molecular Mass: 280.10464
• Monoisotopic Mass: 279.0065132
• SMILES: c12c(OCO2)cc(cc1Cl)CNCC(=O)O.Cl
• Canonical SMILES: OC(=O)CNCc1cc(Cl)c2c(c1)OCO2.Cl
• InChI: InChI=1S/C10H10ClNO4.ClH/c11-7-1-6(3-12-4-9(13)14)2-8-10(7)16-5-15-8;/h1-2,12H,3-5H2,(H,13,14);1H
• InChIKey: HGBWEYRCPOTLOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}acetic acid hydrochloride
• IUPAC Traditional name: {[(7-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}acetic acid hydrochloride
• Synonyms: 2-{[(7-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22196457
• PubChem SID: 164291727
• PubChem CID: 71755583

CALCULATED PROPERTIES

• Acid pKa: 0.90339327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2345799
• LogD (pH = 7.4): -1.2391938
• Log P: -1.234559
• Molar Refractivity: 55.9623 cm^3
• Polarizability: 22.373672 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.806

Product Information

• Purity: 95%