(3S)-6-bromo-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 802955
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: [C@H]1(COc2ccc(cc2C1)Br)N
• Canonical SMILES: N[C@H]1Cc2cc(Br)ccc2OC1
• InChI: InChI=1S/C9H10BrNO/c10-7-1-2-9-6(3-7)4-8(11)5-12-9/h1-3,8H,4-5,11H2/t8-/m0/s1
• InChIKey: BUFGYKCIZBYJSH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6-bromo-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: (3S)-6-bromo-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: (3S)-6-BROMOCHROMAN-3-AMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0608321
• LogD (pH = 7.4): 0.10838418
• Log P: 1.8869989
• Molar Refractivity: 51.0736 cm^3
• Polarizability: 20.034393 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%