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

• ChemBase ID: 811261
• Molecular Formular: C9H10FNO
• Molecular Mass: 167.1802032
• Monoisotopic Mass: 167.07464217
• SMILES: C1COc2ccc(cc2[C@H]1N)F
• Canonical SMILES: Fc1ccc2c(c1)[C@@H](N)CCO2
• InChI: InChI=1S/C9H10FNO/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: WVQYSVLMDHXHOV-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1018978-85-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8734643
• LogD (pH = 7.4): -0.56271315
• Log P: 1.0322468
• Molar Refractivity: 43.7776 cm^3
• Polarizability: 16.98914 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%