8-ethyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

• ChemBase ID: 267896
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c12c(OCCC1N)c(ccc2)CC.Cl
• Canonical SMILES: CCc1cccc2c1OCCC2N.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-2-8-4-3-5-9-10(12)6-7-13-11(8)9;/h3-5,10H,2,6-7,12H2,1H3;1H
• InChIKey: WRMHKMLAHMZQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• IUPAC Traditional name: 8-ethyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• Synonyms: 8-ethyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

Database IDs

• MDL Number: MFCD16547670
• PubChem SID: 164323806
• PubChem CID: 47003151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1025882
• LogD (pH = 7.4): 0.05682815
• Log P: 1.8475349
• Molar Refractivity: 53.2034 cm^3
• Polarizability: 20.940872 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.986

Product Information

• Purity: 95%