1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine dihydrochloride

• ChemBase ID: 245717
• Molecular Formular: C10H16Cl2N2O2
• Molecular Mass: 267.15224
• Monoisotopic Mass: 266.05888312
• SMILES: c12cc(ccc1OCCO2)C(N)CN.Cl.Cl
• Canonical SMILES: NCC(c1ccc2c(c1)OCCO2)N.Cl.Cl
• InChI: InChI=1S/C10H14N2O2.2ClH/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9;;/h1-2,5,8H,3-4,6,11-12H2;2*1H
• InChIKey: BRPGOCXUFXVSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine dihydrochloride
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine dihydrochloride
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine dihydrochloride

Database IDs

• MDL Number: MFCD23144129
• PubChem SID: 164301627
• PubChem CID: 71757781

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.114274
• LogD (pH = 7.4): -1.9764365
• Log P: -0.12506996
• Molar Refractivity: 53.1088 cm^3
• Polarizability: 21.36531 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.191

Product Information

• Purity: 95%