[6-bromo-4-(methylamino)-3,4-dihydro-2H-1-benzopyran-3-yl]methanol hydrochloride

• ChemBase ID: 40023
• Molecular Formular: C11H15BrClNO2
• Molecular Mass: 308.5993
• Monoisotopic Mass: 306.99746841
• SMILES: c12C(C(COc1ccc(c2)Br)CO)NC.Cl
• Canonical SMILES: CNC1C(CO)COc2c1cc(Br)cc2.Cl
• InChI: InChI=1S/C11H14BrNO2.ClH/c1-13-11-7(5-14)6-15-10-3-2-8(12)4-9(10)11;/h2-4,7,11,13-14H,5-6H2,1H3;1H
• InChIKey: RIURJDIGVQOCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-bromo-4-(methylamino)-3,4-dihydro-2H-1-benzopyran-3-yl]methanol hydrochloride
• IUPAC Traditional name: [6-bromo-4-(methylamino)-3,4-dihydro-2H-1-benzopyran-3-yl]methanol hydrochloride
• Synonyms: [6-Bromo-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl]methanol hydrochloride

Database IDs

• CAS Number: 321391-98-4
• MDL Number: MFCD00663789
• PubChem SID: 162044786
• PubChem CID: 24213721

CALCULATED PROPERTIES

• Acid pKa: 15.337261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5412048
• LogD (pH = 7.4): 0.048894305
• Log P: 1.394602
• Molar Refractivity: 61.9429 cm^3
• Polarizability: 24.42631 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%