5-chloro-2,3-dihydro-1-benzofuran-3-amine hydrochloride

• ChemBase ID: 238794
• Molecular Formular: C8H9Cl2NO
• Molecular Mass: 206.06916
• Monoisotopic Mass: 205.00611927
• SMILES: c12c(OCC1N)ccc(c2)Cl.Cl
• Canonical SMILES: Clc1ccc2c(c1)C(N)CO2.Cl
• InChI: InChI=1S/C8H8ClNO.ClH/c9-5-1-2-8-6(3-5)7(10)4-11-8;/h1-3,7H,4,10H2;1H
• InChIKey: UYQLHGNVIKNTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1-benzofuran-3-amine hydrochloride
• IUPAC Traditional name: 5-chloro-2,3-dihydro-1-benzofuran-3-amine hydrochloride
• Synonyms: 5-chloro-2,3-dihydro-1-benzofuran-3-amine hydrochloride

Database IDs

• MDL Number: MFCD08544175
• PubChem SID: 164294704
• PubChem CID: 53408125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3245989
• LogD (pH = 7.4): 0.22605287
• Log P: 1.4336298
• Molar Refractivity: 43.5006 cm^3
• Polarizability: 17.343954 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.703

Product Information

• Purity: 95%