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

• ChemBase ID: 238941
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c12c(OCC1N)ccc(c2)C.Cl
• Canonical SMILES: Cc1ccc2c(c1)C(N)CO2.Cl
• InChI: InChI=1S/C9H11NO.ClH/c1-6-2-3-9-7(4-6)8(10)5-11-9;/h2-4,8H,5,10H2,1H3;1H
• InChIKey: BFNJYWVYKODUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378662
• PubChem SID: 164294851
• PubChem CID: 71756272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4783032
• LogD (pH = 7.4): -0.0021690964
• Log P: 1.3430065
• Molar Refractivity: 43.737 cm^3
• Polarizability: 17.249159 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 339 - 341°C
• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%