(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine hydrochloride

• ChemBase ID: 263349
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c12cc(ccc1OCCO2)[C@H](N)C.Cl
• Canonical SMILES: C[C@H](c1ccc2c(c1)OCCO2)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9;/h2-3,6-7H,4-5,11H2,1H3;1H/t7-;/m1./s1
• InChIKey: VSVIXBOCIIALFF-OGFXRTJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine hydrochloride
• Synonyms: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD13196051
• PubChem SID: 164319259
• PubChem CID: 45792309

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9722258
• LogD (pH = 7.4): -1.1547751
• Log P: 1.0287218
• Molar Refractivity: 49.9076 cm^3
• Polarizability: 19.838245 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%