2-amino-1-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-ol

• ChemBase ID: 278047
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c12c(cc(cc1Cl)C(O)CN)OCCO2
• Canonical SMILES: NCC(c1cc2OCCOc2c(c1)Cl)O
• InChI: InChI=1S/C10H12ClNO3/c11-7-3-6(8(13)5-12)4-9-10(7)15-2-1-14-9/h3-4,8,13H,1-2,5,12H2
• InChIKey: LTMCNIOAUBGLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
• Synonyms: 2-amino-1-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD11182087
• PubChem SID: 164333957
• PubChem CID: 43143744

CALCULATED PROPERTIES

• Acid pKa: 14.004288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3460567
• LogD (pH = 7.4): -1.115748
• Log P: 0.5858565
• Molar Refractivity: 56.2561 cm^3
• Polarizability: 22.404066 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.983

Product Information

• Purity: 95%