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

• ChemBase ID: 281736
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: c12c(OCC[C@@H]2N)ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)[C@@H](N)CCO2
• InChI: InChI=1S/C9H10BrNO/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5,8H,3-4,11H2/t8-/m0/s1
• InChIKey: ZESQTVMJJLDRNQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06762480
• PubChem SID: 180667267
• PubChem CID: 42220770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2656308
• LogD (pH = 7.4): -0.008526627
• Log P: 1.6582974
• Molar Refractivity: 51.184 cm^3
• Polarizability: 20.102005 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.961

Product Information

• Purity: 95%