6-bromo-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride

• ChemBase ID: 799348
• Molecular Formular: C10H13BrClNO
• Molecular Mass: 278.57332
• Monoisotopic Mass: 276.98690372
• SMILES: Cl.N(C)C1COc2ccc(cc2C1)Br
• Canonical SMILES: CNC1Cc2cc(Br)ccc2OC1.Cl
• InChI: InChI=1S/C10H12BrNO.ClH/c1-12-9-5-7-4-8(11)2-3-10(7)13-6-9;/h2-4,9,12H,5-6H2,1H3;1H
• InChIKey: IYUNABVGIXSJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride
• IUPAC Traditional name: 6-bromo-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride
• Synonyms: (6-Bromo-chroman-3-yl)-methylamine hydrochloride

Database IDs

• CAS Number: 1187931-52-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8386376
• LogD (pH = 7.4): 0.3266706
• Log P: 2.3195794
• Molar Refractivity: 55.8482 cm^3
• Polarizability: 21.853348 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%