3-{[(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}propanoic acid hydrochloride

• ChemBase ID: 285419
• Molecular Formular: C12H15BrClNO4
• Molecular Mass: 352.6088
• Monoisotopic Mass: 350.98729765
• SMILES: c12c(cc(cc1Br)CNCCC(=O)O)OCCO2.Cl
• Canonical SMILES: OC(=O)CCNCc1cc(Br)c2c(c1)OCCO2.Cl
• InChI: InChI=1S/C12H14BrNO4.ClH/c13-9-5-8(7-14-2-1-11(15)16)6-10-12(9)18-4-3-17-10;/h5-6,14H,1-4,7H2,(H,15,16);1H
• InChIKey: UOVIMRGFIKFXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{[(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}propanoic acid hydrochloride
• Synonyms: 3-{[(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD20731259
• PubChem SID: 180670950
• PubChem CID: 56828164

CALCULATED PROPERTIES

• Acid pKa: 2.1403978
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9431968
• LogD (pH = 7.4): -0.94730836
• Log P: -0.9432074
• Molar Refractivity: 68.6702 cm^3
• Polarizability: 26.993921 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.072

Product Information

• Purity: 95%